REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2yxn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASSNLIKQL QERGLVAQVT DEEALAERLA QGPIALVCGF DPTADSLHLG DATA SEQUENCE HLVPLLCLKR FQQAGHKPVA LVGGATGLIG DPSFKAAERK LNTEETVQEW DATA SEQUENCE VDKIRKQVAP FLDFDCGENS AIAANNYDWF GNMNVLTFLR DIGKHFSVNQ DATA SEQUENCE MINKEAVKQR LNREDQGISF TEFSYNLLQG YDFACLNKQY GVVLCIGGSD DATA SEQUENCE QWGNITSGID LTRRLHQNQV FGLTVPLITK ADGTKFGKTE GGAVWLDPKK DATA SEQUENCE TSPYKFYQFW INTADADVYR FLKFFTFMSI EEINALEEED KNSGKAPRAQ DATA SEQUENCE YVLAEQVTRL VHGEEGLQAA KR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 A N 0.800 123.627 122.820 0.011 0.000 2.492 2 A HA 0.661 4.987 4.320 0.010 0.000 0.236 2 A C 0.471 178.060 177.584 0.008 0.000 1.078 2 A CA 0.432 52.474 52.037 0.009 0.000 0.773 2 A CB 0.313 19.319 19.000 0.011 0.000 1.023 2 A HN 0.416 nan 8.150 nan 0.000 0.504 3 S N -0.110 115.593 115.700 0.005 0.000 2.538 3 S HA 0.542 5.018 4.470 0.010 0.000 0.288 3 S C -0.186 174.415 174.600 0.003 0.000 1.108 3 S CA -0.123 58.078 58.200 0.001 0.000 0.971 3 S CB 1.292 64.492 63.200 -0.001 0.000 1.041 3 S HN 1.279 nan 8.310 nan 0.000 0.483 4 S N 2.838 118.540 115.700 0.003 0.000 2.601 4 S HA 0.347 4.823 4.470 0.010 0.000 0.271 4 S C 0.674 175.272 174.600 -0.003 0.000 1.305 4 S CA -0.354 57.852 58.200 0.011 0.000 1.022 4 S CB 0.209 63.428 63.200 0.032 0.000 0.940 4 S HN 0.840 nan 8.310 nan 0.000 0.525 5 N N 2.015 120.711 118.700 -0.007 0.000 2.230 5 N HA 0.108 4.854 4.740 0.010 0.000 0.202 5 N C 1.113 176.603 175.510 -0.034 0.000 1.119 5 N CA -0.149 52.891 53.050 -0.017 0.000 0.851 5 N CB 0.077 38.554 38.487 -0.016 0.000 0.990 5 N HN 0.469 nan 8.380 nan 0.000 0.497 6 L N 1.202 122.400 121.223 -0.042 0.000 2.012 6 L HA -0.138 4.208 4.340 0.010 0.000 0.210 6 L C 1.605 178.405 176.870 -0.116 0.000 1.073 6 L CA 1.679 56.459 54.840 -0.100 0.000 0.748 6 L CB -0.330 41.654 42.059 -0.125 0.000 0.891 6 L HN 0.158 nan 8.230 nan 0.000 0.431 7 I N -0.646 119.886 120.570 -0.063 0.000 2.315 7 I HA -0.230 3.946 4.170 0.010 0.000 0.248 7 I C 2.451 178.551 176.117 -0.028 0.000 1.117 7 I CA 1.110 62.392 61.300 -0.029 0.000 1.404 7 I CB -1.308 36.695 38.000 0.006 0.000 1.071 7 I HN 0.240 nan 8.210 nan 0.000 0.419 8 K N 1.036 121.420 120.400 -0.027 0.000 2.057 8 K HA -0.175 4.151 4.320 0.010 0.000 0.207 8 K C 2.189 178.771 176.600 -0.030 0.000 1.049 8 K CA 1.331 57.605 56.287 -0.022 0.000 0.931 8 K CB -0.271 32.218 32.500 -0.019 0.000 0.714 8 K HN 0.359 nan 8.250 nan 0.000 0.440 9 Q N -0.156 119.618 119.800 -0.044 0.000 2.084 9 Q HA -0.095 4.251 4.340 0.010 0.000 0.202 9 Q C 2.001 177.968 176.000 -0.055 0.000 0.978 9 Q CA 1.334 57.107 55.803 -0.050 0.000 0.844 9 Q CB -0.102 28.600 28.738 -0.061 0.000 0.898 9 Q HN 0.247 nan 8.270 nan 0.000 0.426 10 L N 0.096 121.276 121.223 -0.071 0.000 2.141 10 L HA -0.196 4.150 4.340 0.010 0.000 0.209 10 L C 2.404 179.261 176.870 -0.022 0.000 1.094 10 L CA 1.009 55.813 54.840 -0.060 0.000 0.763 10 L CB -0.273 41.744 42.059 -0.070 0.000 0.908 10 L HN 0.255 nan 8.230 nan 0.000 0.437 11 Q N 0.282 120.072 119.800 -0.015 0.000 2.084 11 Q HA -0.245 4.101 4.340 0.010 0.000 0.202 11 Q C 2.054 178.055 176.000 0.002 0.000 0.978 11 Q CA 1.988 57.790 55.803 -0.002 0.000 0.844 11 Q CB -0.030 28.706 28.738 -0.004 0.000 0.898 11 Q HN 0.618 nan 8.270 nan 0.000 0.426 12 E N 0.008 120.202 120.200 -0.010 0.000 2.333 12 E HA -0.175 4.181 4.350 0.010 0.000 0.198 12 E C 1.375 177.969 176.600 -0.009 0.000 1.007 12 E CA 0.682 57.075 56.400 -0.012 0.000 0.845 12 E CB -0.078 29.610 29.700 -0.020 0.000 0.766 12 E HN 0.227 nan 8.360 nan 0.000 0.507 13 R N 0.165 120.664 120.500 -0.001 0.000 2.317 13 R HA 0.117 4.463 4.340 0.010 0.000 0.208 13 R C 0.938 177.299 176.300 0.102 0.000 0.914 13 R CA 0.448 56.553 56.100 0.009 0.000 1.060 13 R CB 0.424 30.720 30.300 -0.007 0.000 1.015 13 R HN 0.352 nan 8.270 nan 0.000 0.498 14 G N 1.320 110.182 108.800 0.104 0.000 2.160 14 G HA2 -0.254 3.712 3.960 0.010 0.000 0.251 14 G HA3 -0.254 3.712 3.960 0.010 0.000 0.251 14 G C 0.450 175.457 174.900 0.179 0.000 1.008 14 G CA -0.069 45.143 45.100 0.185 0.000 0.724 14 G HN 0.309 nan 8.290 nan 0.000 0.514 15 L N -0.431 120.834 121.223 0.070 0.000 2.607 15 L HA 0.266 4.612 4.340 0.010 0.000 0.228 15 L C 0.584 177.426 176.870 -0.047 0.000 1.123 15 L CA 0.089 54.904 54.840 -0.042 0.000 0.890 15 L CB 0.663 42.696 42.059 -0.043 0.000 1.103 15 L HN 0.143 nan 8.230 nan 0.000 0.468 16 V N 0.115 120.019 119.914 -0.017 0.000 2.313 16 V HA 0.353 4.479 4.120 0.010 0.000 0.278 16 V C 0.908 176.981 176.094 -0.035 0.000 1.017 16 V CA -0.043 62.253 62.300 -0.006 0.000 0.823 16 V CB 1.126 32.960 31.823 0.018 0.000 1.010 16 V HN 0.197 nan 8.190 nan 0.000 0.443 17 A N 4.314 127.099 122.820 -0.058 0.000 1.861 17 A HA 0.186 4.512 4.320 0.010 0.000 0.212 17 A C 0.844 178.340 177.584 -0.145 0.000 1.199 17 A CA 0.838 52.816 52.037 -0.099 0.000 0.613 17 A CB 0.168 19.099 19.000 -0.115 0.000 0.846 17 A HN 0.720 nan 8.150 nan 0.000 0.446 18 Q N -1.706 118.006 119.800 -0.146 0.000 2.379 18 Q HA 0.604 4.950 4.340 0.010 0.000 0.278 18 Q C -1.807 174.195 176.000 0.003 0.000 1.068 18 Q CA -0.512 55.109 55.803 -0.304 0.000 0.816 18 Q CB 2.823 31.018 28.738 -0.906 0.000 1.387 18 Q HN 0.291 nan 8.270 nan 0.000 0.413 19 V N 0.639 120.606 119.914 0.088 0.000 2.924 19 V HA 0.506 4.631 4.120 0.010 0.000 0.300 19 V C -1.079 175.269 176.094 0.424 0.000 1.227 19 V CA -0.392 62.105 62.300 0.330 0.000 0.954 19 V CB 2.334 34.267 31.823 0.183 0.000 1.055 19 V HN 0.917 nan 8.190 nan 0.000 0.429 20 T N 1.579 116.435 114.554 0.504 0.000 2.832 20 T HA 0.455 4.811 4.350 0.010 0.000 0.296 20 T C -0.084 174.830 174.700 0.356 0.000 0.968 20 T CA 0.434 62.783 62.100 0.414 0.000 1.107 20 T CB 0.511 69.542 68.868 0.272 0.000 0.916 20 T HN 1.104 nan 8.240 nan 0.000 0.517 21 D N 0.828 121.390 120.400 0.271 0.000 2.810 21 D HA -0.197 4.449 4.640 0.010 0.000 0.224 21 D C 0.812 177.230 176.300 0.197 0.000 1.222 21 D CA 0.962 55.106 54.000 0.239 0.000 0.698 21 D CB -0.627 40.357 40.800 0.306 0.000 0.961 21 D HN 0.880 nan 8.370 nan 0.000 0.403 22 E N 0.516 120.795 120.200 0.132 0.000 2.097 22 E HA -0.355 4.001 4.350 0.010 0.000 0.196 22 E C 1.719 178.331 176.600 0.020 0.000 1.000 22 E CA 1.626 58.065 56.400 0.065 0.000 0.804 22 E CB 0.123 29.857 29.700 0.057 0.000 0.740 22 E HN 0.683 nan 8.360 nan 0.000 0.454 23 E N -0.308 119.916 120.200 0.040 0.000 2.051 23 E HA -0.215 4.141 4.350 0.010 0.000 0.192 23 E C 1.969 178.575 176.600 0.010 0.000 0.991 23 E CA 1.135 57.549 56.400 0.023 0.000 0.799 23 E CB -0.187 29.535 29.700 0.037 0.000 0.748 23 E HN 0.372 nan 8.360 nan 0.000 0.449 24 A N 0.857 123.709 122.820 0.053 0.000 1.933 24 A HA -0.160 4.165 4.320 0.010 0.000 0.218 24 A C 2.107 179.598 177.584 -0.155 0.000 1.175 24 A CA 1.238 53.319 52.037 0.073 0.000 0.628 24 A CB -0.602 18.562 19.000 0.274 0.000 0.814 24 A HN 0.376 nan 8.150 nan 0.000 0.444 25 L N -0.114 120.884 121.223 -0.376 0.000 2.017 25 L HA -0.033 4.313 4.340 0.010 0.000 0.208 25 L C 2.640 179.292 176.870 -0.363 0.000 1.073 25 L CA 2.293 56.653 54.840 -0.801 0.000 0.745 25 L CB -0.965 40.735 42.059 -0.598 0.000 0.894 25 L HN 0.323 nan 8.230 nan 0.000 0.432 26 A N -0.898 121.818 122.820 -0.173 0.000 1.940 26 A HA -0.244 4.082 4.320 0.010 0.000 0.219 26 A C 2.185 179.730 177.584 -0.066 0.000 1.176 26 A CA 1.940 53.924 52.037 -0.087 0.000 0.631 26 A CB -0.634 18.341 19.000 -0.041 0.000 0.814 26 A HN 0.647 nan 8.150 nan 0.000 0.446 27 E N -1.138 119.023 120.200 -0.065 0.000 2.072 27 E HA -0.183 4.173 4.350 0.010 0.000 0.190 27 E C 2.293 178.875 176.600 -0.030 0.000 0.982 27 E CA 1.121 57.505 56.400 -0.028 0.000 0.803 27 E CB -0.101 29.597 29.700 -0.004 0.000 0.755 27 E HN 0.489 nan 8.360 nan 0.000 0.453 28 R N 1.185 121.636 120.500 -0.080 0.000 2.096 28 R HA -0.091 4.255 4.340 0.010 0.000 0.235 28 R C 2.012 178.294 176.300 -0.031 0.000 1.127 28 R CA 1.145 57.212 56.100 -0.055 0.000 0.968 28 R CB -0.467 29.757 30.300 -0.126 0.000 0.861 28 R HN 0.151 nan 8.270 nan 0.000 0.440 29 L N -0.245 120.941 121.223 -0.062 0.000 2.201 29 L HA -0.024 4.322 4.340 0.010 0.000 0.212 29 L C 2.311 179.248 176.870 0.112 0.000 1.105 29 L CA 1.118 55.975 54.840 0.028 0.000 0.775 29 L CB -0.491 41.567 42.059 -0.001 0.000 0.913 29 L HN 0.311 nan 8.230 nan 0.000 0.440 30 A N -0.742 122.109 122.820 0.051 0.000 2.066 30 A HA -0.172 4.154 4.320 0.010 0.000 0.218 30 A C 2.188 179.801 177.584 0.049 0.000 1.157 30 A CA 0.859 52.925 52.037 0.049 0.000 0.670 30 A CB -0.251 18.764 19.000 0.024 0.000 0.804 30 A HN 0.425 nan 8.150 nan 0.000 0.453 31 Q N -0.984 118.846 119.800 0.050 0.000 2.170 31 Q HA 0.180 4.526 4.340 0.010 0.000 0.203 31 Q C 0.978 177.010 176.000 0.054 0.000 0.976 31 Q CA 0.900 56.731 55.803 0.047 0.000 0.858 31 Q CB -0.071 28.695 28.738 0.047 0.000 0.907 31 Q HN 0.728 nan 8.270 nan 0.000 0.433 32 G N -0.704 108.145 108.800 0.082 0.000 2.320 32 G HA2 0.166 4.132 3.960 0.010 0.000 0.297 32 G HA3 0.166 4.132 3.960 0.010 0.000 0.297 32 G C -3.106 171.874 174.900 0.133 0.000 1.344 32 G CA -1.296 43.848 45.100 0.074 0.000 0.851 32 G HN -0.215 nan 8.290 nan 0.000 0.567 33 P HA 0.427 nan 4.420 nan 0.000 0.268 33 P C 0.017 177.469 177.300 0.254 0.000 1.204 33 P CA -0.014 63.177 63.100 0.151 0.000 0.768 33 P CB 0.557 32.271 31.700 0.025 0.000 0.842 34 I N -0.827 119.999 120.570 0.427 0.000 2.910 34 I HA 0.854 5.030 4.170 0.010 0.000 0.310 34 I C -0.639 175.560 176.117 0.137 0.000 1.043 34 I CA -1.635 59.774 61.300 0.182 0.000 1.053 34 I CB 2.288 40.326 38.000 0.064 0.000 1.242 34 I HN 0.177 nan 8.210 nan 0.000 0.452 35 A N 4.783 127.648 122.820 0.075 0.000 2.309 35 A HA 0.806 5.132 4.320 0.010 0.000 0.298 35 A C -0.422 177.156 177.584 -0.011 0.000 1.165 35 A CA -0.559 51.499 52.037 0.036 0.000 0.821 35 A CB 0.582 19.612 19.000 0.050 0.000 1.102 35 A HN 0.848 nan 8.150 nan 0.000 0.500 36 L N 0.784 121.963 121.223 -0.073 0.000 2.341 36 L HA 0.998 5.344 4.340 0.010 0.000 0.254 36 L C -0.863 175.902 176.870 -0.176 0.000 1.040 36 L CA -1.063 53.675 54.840 -0.170 0.000 0.837 36 L CB 1.743 43.600 42.059 -0.337 0.000 1.425 36 L HN 0.580 nan 8.230 nan 0.000 0.414 37 V N -0.051 119.715 119.914 -0.246 0.000 3.007 37 V HA 0.749 4.875 4.120 0.010 0.000 0.311 37 V C -1.443 174.510 176.094 -0.235 0.000 1.120 37 V CA -0.398 61.778 62.300 -0.206 0.000 0.980 37 V CB 2.074 33.775 31.823 -0.204 0.000 1.033 37 V HN 1.091 nan 8.190 nan 0.000 0.429 38 C N 4.110 123.307 119.300 -0.171 0.000 2.609 38 C HA 0.957 5.423 4.460 0.010 0.000 0.313 38 C C 0.277 175.078 174.990 -0.316 0.000 1.175 38 C CA 0.363 59.229 59.018 -0.254 0.000 1.434 38 C CB 0.587 28.210 27.740 -0.196 0.000 2.005 38 C HN 1.338 nan 8.230 nan 0.000 0.471 39 G N 3.072 111.586 108.800 -0.477 0.000 2.473 39 G HA2 0.849 4.815 3.960 0.010 0.000 0.321 39 G HA3 0.849 4.815 3.960 0.010 0.000 0.321 39 G C -1.640 172.793 174.900 -0.778 0.000 1.200 39 G CA -0.356 44.505 45.100 -0.398 0.000 0.963 39 G HN 0.604 nan 8.290 nan 0.000 0.483 40 F N -0.078 119.878 119.950 0.009 0.000 2.561 40 F HA 0.368 4.901 4.527 0.010 0.000 0.313 40 F C -0.553 175.243 175.800 -0.007 0.000 1.126 40 F CA -0.939 57.035 58.000 -0.043 0.000 0.918 40 F CB 2.657 41.587 39.000 -0.116 0.000 1.199 40 F HN 0.192 nan 8.300 nan 0.000 0.444 41 D N 3.725 124.215 120.400 0.150 0.000 2.210 41 D HA 0.283 4.929 4.640 0.010 0.000 0.249 41 D C -2.257 174.127 176.300 0.141 0.000 1.062 41 D CA -1.722 52.374 54.000 0.159 0.000 0.891 41 D CB 1.494 42.407 40.800 0.189 0.000 1.186 41 D HN 0.156 nan 8.370 nan 0.000 0.432 42 P HA 0.099 nan 4.420 nan 0.000 0.244 42 P C 0.124 177.638 177.300 0.357 0.000 1.769 42 P CA -0.147 63.099 63.100 0.244 0.000 1.102 42 P CB 0.065 31.935 31.700 0.284 0.000 1.937 43 T N 0.159 114.852 114.554 0.232 0.000 3.067 43 T HA 0.289 4.645 4.350 0.010 0.000 0.257 43 T C 0.853 175.624 174.700 0.119 0.000 1.105 43 T CA 0.689 62.945 62.100 0.260 0.000 1.104 43 T CB 0.310 69.308 68.868 0.216 0.000 0.925 43 T HN 0.456 nan 8.240 nan 0.000 0.498 44 A N 1.389 124.077 122.820 -0.219 0.000 2.568 44 A HA 0.537 4.863 4.320 0.010 0.000 0.291 44 A C -0.632 176.228 177.584 -1.208 0.000 1.159 44 A CA -0.481 51.018 52.037 -0.897 0.000 0.679 44 A CB 0.574 19.444 19.000 -0.216 0.000 1.285 44 A HN 0.145 nan 8.150 nan 0.000 0.428 45 D N 0.032 119.549 120.400 -1.473 0.000 2.324 45 D HA 0.273 4.919 4.640 0.010 0.000 0.235 45 D C 0.286 176.322 176.300 -0.440 0.000 1.095 45 D CA 0.901 54.298 54.000 -1.005 0.000 0.871 45 D CB 0.298 40.611 40.800 -0.813 0.000 0.906 45 D HN 0.565 nan 8.370 nan 0.000 0.522 46 S N -1.072 114.434 115.700 -0.323 0.000 2.567 46 S HA 0.500 4.976 4.470 0.010 0.000 0.270 46 S C -1.223 173.490 174.600 0.190 0.000 1.152 46 S CA -0.946 57.223 58.200 -0.053 0.000 0.835 46 S CB 0.578 63.752 63.200 -0.044 0.000 1.115 46 S HN 0.101 nan 8.310 nan 0.000 0.459 47 L N 2.752 124.072 121.223 0.163 0.000 2.431 47 L HA 0.646 4.992 4.340 0.010 0.000 0.260 47 L C 0.163 177.272 176.870 0.398 0.000 1.098 47 L CA -0.752 54.187 54.840 0.165 0.000 0.800 47 L CB 0.931 42.949 42.059 -0.068 0.000 1.210 47 L HN 0.971 nan 8.230 nan 0.000 0.465 48 H N -2.345 116.961 119.070 0.393 0.000 2.960 48 H HA 0.381 4.943 4.556 0.009 0.000 0.303 48 H C 0.366 175.648 175.328 -0.077 0.000 1.412 48 H CA -0.970 55.050 56.048 -0.048 0.000 1.227 48 H CB 0.606 29.999 29.762 -0.615 0.000 1.912 48 H HN 0.314 nan 8.280 nan 0.000 0.583 49 L N -0.060 121.203 121.223 0.066 0.000 2.263 49 L HA -0.096 4.249 4.340 0.010 0.000 0.216 49 L C 2.293 179.281 176.870 0.197 0.000 1.111 49 L CA 1.606 56.499 54.840 0.089 0.000 0.773 49 L CB -0.667 41.218 42.059 -0.289 0.000 0.906 49 L HN 1.008 nan 8.230 nan 0.000 0.439 50 G N -1.377 107.482 108.800 0.099 0.000 2.509 50 G HA2 -0.215 3.751 3.960 0.010 0.000 0.218 50 G HA3 -0.215 3.751 3.960 0.010 0.000 0.218 50 G C 0.993 175.792 174.900 -0.168 0.000 1.124 50 G CA 0.438 45.527 45.100 -0.018 0.000 0.776 50 G HN 0.541 nan 8.290 nan 0.000 0.547 51 H N -1.360 117.723 119.070 0.021 0.000 2.622 51 H HA 0.271 4.833 4.556 0.010 0.000 0.269 51 H C 1.965 177.369 175.328 0.126 0.000 0.977 51 H CA -0.432 55.665 56.048 0.082 0.000 1.179 51 H CB 0.540 30.314 29.762 0.019 0.000 1.458 51 H HN 0.223 nan 8.280 nan 0.000 0.531 52 L N 0.476 121.834 121.223 0.225 0.000 2.093 52 L HA -0.104 4.242 4.340 0.010 0.000 0.208 52 L C 1.912 178.879 176.870 0.161 0.000 1.085 52 L CA 1.115 56.083 54.840 0.214 0.000 0.755 52 L CB -0.344 41.970 42.059 0.424 0.000 0.904 52 L HN 0.118 nan 8.230 nan 0.000 0.435 53 V N 0.534 120.497 119.914 0.081 0.000 2.295 53 V HA -0.177 3.949 4.120 0.010 0.000 0.246 53 V C -0.145 175.924 176.094 -0.042 0.000 1.049 53 V CA 2.199 64.407 62.300 -0.153 0.000 1.024 53 V CB -1.539 30.041 31.823 -0.405 0.000 0.648 53 V HN 0.365 nan 8.190 nan 0.000 0.447 54 P HA -0.144 nan 4.420 nan 0.000 0.216 54 P C 2.042 179.448 177.300 0.177 0.000 1.153 54 P CA 1.354 64.500 63.100 0.076 0.000 0.848 54 P CB -0.030 31.709 31.700 0.066 0.000 0.787 55 L N -0.944 120.438 121.223 0.266 0.000 2.012 55 L HA -0.167 4.179 4.340 0.010 0.000 0.210 55 L C 2.223 179.170 176.870 0.129 0.000 1.073 55 L CA 1.712 56.674 54.840 0.203 0.000 0.748 55 L CB -0.680 41.287 42.059 -0.154 0.000 0.891 55 L HN -0.033 nan 8.230 nan 0.000 0.431 56 L N -1.464 119.826 121.223 0.111 0.000 2.141 56 L HA -0.265 4.081 4.340 0.010 0.000 0.209 56 L C 2.770 179.756 176.870 0.194 0.000 1.094 56 L CA 0.751 55.713 54.840 0.203 0.000 0.763 56 L CB -0.647 41.498 42.059 0.143 0.000 0.908 56 L HN 0.438 nan 8.230 nan 0.000 0.437 57 C N -0.027 119.348 119.300 0.124 0.000 2.435 57 C HA -0.129 4.337 4.460 0.010 0.000 0.279 57 C C 2.715 177.901 174.990 0.325 0.000 1.321 57 C CA 0.473 59.593 59.018 0.169 0.000 1.752 57 C CB -0.591 27.227 27.740 0.130 0.000 1.959 57 C HN 0.472 nan 8.230 nan 0.000 0.500 58 L N 1.569 122.947 121.223 0.258 0.000 2.046 58 L HA -0.093 4.253 4.340 0.010 0.000 0.208 58 L C 2.509 179.554 176.870 0.291 0.000 1.077 58 L CA 2.104 57.091 54.840 0.244 0.000 0.747 58 L CB -0.943 41.222 42.059 0.177 0.000 0.896 58 L HN 0.343 nan 8.230 nan 0.000 0.432 59 K N -0.830 119.746 120.400 0.294 0.000 2.148 59 K HA -0.170 4.156 4.320 0.010 0.000 0.204 59 K C 2.220 179.028 176.600 0.346 0.000 1.050 59 K CA 1.159 57.627 56.287 0.302 0.000 0.942 59 K CB -0.025 32.698 32.500 0.371 0.000 0.724 59 K HN 0.298 nan 8.250 nan 0.000 0.446 60 R N -0.646 120.086 120.500 0.386 0.000 2.096 60 R HA -0.103 4.243 4.340 0.010 0.000 0.235 60 R C 2.177 178.559 176.300 0.136 0.000 1.127 60 R CA 1.566 57.834 56.100 0.279 0.000 0.968 60 R CB -0.301 30.048 30.300 0.081 0.000 0.861 60 R HN 0.174 nan 8.270 nan 0.000 0.440 61 F N 0.980 121.022 119.950 0.152 0.000 2.146 61 F HA -0.170 4.363 4.527 0.010 0.000 0.298 61 F C 2.816 178.722 175.800 0.175 0.000 1.096 61 F CA 1.422 59.528 58.000 0.176 0.000 1.275 61 F CB -0.197 38.874 39.000 0.118 0.000 1.008 61 F HN 0.058 nan 8.300 nan 0.000 0.480 62 Q N 0.115 120.090 119.800 0.293 0.000 2.124 62 Q HA -0.243 4.103 4.340 0.010 0.000 0.202 62 Q C 2.096 178.144 176.000 0.080 0.000 0.977 62 Q CA 1.492 57.389 55.803 0.157 0.000 0.850 62 Q CB -0.131 28.666 28.738 0.098 0.000 0.901 62 Q HN 0.475 nan 8.270 nan 0.000 0.429 63 Q N -0.737 119.117 119.800 0.090 0.000 2.226 63 Q HA -0.103 4.242 4.340 0.010 0.000 0.204 63 Q C 1.527 177.531 176.000 0.006 0.000 0.975 63 Q CA 1.100 56.927 55.803 0.041 0.000 0.866 63 Q CB 0.005 28.787 28.738 0.073 0.000 0.915 63 Q HN 0.423 nan 8.270 nan 0.000 0.440 64 A N -0.522 122.301 122.820 0.005 0.000 2.259 64 A HA 0.305 4.631 4.320 0.010 0.000 0.208 64 A C 1.364 178.814 177.584 -0.223 0.000 1.201 64 A CA 0.790 52.788 52.037 -0.064 0.000 0.824 64 A CB -0.153 18.837 19.000 -0.017 0.000 0.838 64 A HN 0.454 nan 8.150 nan 0.000 0.485 65 G N -1.546 107.147 108.800 -0.178 0.000 2.179 65 G HA2 -0.188 3.778 3.960 0.010 0.000 0.220 65 G HA3 -0.188 3.778 3.960 0.010 0.000 0.220 65 G C 0.167 174.905 174.900 -0.270 0.000 0.990 65 G CA 0.158 45.116 45.100 -0.237 0.000 0.646 65 G HN 0.632 nan 8.290 nan 0.000 0.517 66 H N 0.282 119.403 119.070 0.084 0.000 2.546 66 H HA 0.477 5.039 4.556 0.010 0.000 0.365 66 H C 0.287 175.649 175.328 0.056 0.000 1.220 66 H CA 0.182 56.288 56.048 0.097 0.000 1.386 66 H CB 1.095 30.975 29.762 0.197 0.000 1.510 66 H HN 0.249 nan 8.280 nan 0.000 0.591 67 K N 3.063 123.556 120.400 0.155 0.000 2.263 67 K HA 0.243 4.569 4.320 0.010 0.000 0.272 67 K C -2.685 173.916 176.600 0.001 0.000 1.033 67 K CA -1.822 54.488 56.287 0.038 0.000 0.884 67 K CB 0.886 33.391 32.500 0.008 0.000 1.107 67 K HN 0.342 nan 8.250 nan 0.000 0.460 68 P HA 0.123 nan 4.420 nan 0.000 0.292 68 P C -0.797 176.429 177.300 -0.124 0.000 1.287 68 P CA -0.525 62.539 63.100 -0.060 0.000 0.800 68 P CB 1.511 33.199 31.700 -0.019 0.000 0.945 69 V N 3.615 123.467 119.914 -0.104 0.000 2.347 69 V HA 0.469 4.594 4.120 0.010 0.000 0.280 69 V C 0.633 176.714 176.094 -0.022 0.000 1.021 69 V CA -0.703 61.531 62.300 -0.111 0.000 0.847 69 V CB 1.104 32.858 31.823 -0.115 0.000 0.990 69 V HN 0.676 nan 8.190 nan 0.000 0.444 70 A N 6.093 128.933 122.820 0.034 0.000 2.366 70 A HA 0.670 4.996 4.320 0.010 0.000 0.322 70 A C -0.656 177.033 177.584 0.175 0.000 1.397 70 A CA -0.317 51.814 52.037 0.156 0.000 0.984 70 A CB 0.166 19.291 19.000 0.208 0.000 1.149 70 A HN 0.783 nan 8.150 nan 0.000 0.540 71 L N 4.194 125.516 121.223 0.165 0.000 2.292 71 L HA 0.595 4.941 4.340 0.010 0.000 0.284 71 L C -0.586 176.404 176.870 0.200 0.000 1.065 71 L CA 0.088 55.024 54.840 0.160 0.000 0.806 71 L CB 1.474 43.605 42.059 0.121 0.000 1.175 71 L HN 0.348 nan 8.230 nan 0.000 0.431 72 V N 4.622 124.635 119.914 0.165 0.000 2.417 72 V HA 0.456 4.582 4.120 0.010 0.000 0.291 72 V C 0.878 177.035 176.094 0.104 0.000 1.024 72 V CA -0.434 61.961 62.300 0.159 0.000 0.861 72 V CB 1.376 33.276 31.823 0.129 0.000 0.985 72 V HN 0.912 nan 8.190 nan 0.000 0.436 73 G N 3.100 111.970 108.800 0.115 0.000 3.102 73 G HA2 0.301 4.267 3.960 0.010 0.000 0.264 73 G HA3 0.301 4.267 3.960 0.010 0.000 0.264 73 G C 1.123 176.074 174.900 0.085 0.000 0.788 73 G CA 0.338 45.493 45.100 0.092 0.000 2.029 73 G HN 1.016 nan 8.290 nan 0.000 0.608 74 G N 0.949 109.786 108.800 0.062 0.000 2.462 74 G HA2 -0.001 3.965 3.960 0.010 0.000 0.220 74 G HA3 -0.001 3.965 3.960 0.010 0.000 0.220 74 G C 1.588 176.584 174.900 0.161 0.000 1.121 74 G CA 1.432 46.568 45.100 0.059 0.000 0.758 74 G HN 0.694 nan 8.290 nan 0.000 0.559 75 A N 0.442 123.365 122.820 0.172 0.000 1.920 75 A HA 0.158 4.484 4.320 0.010 0.000 0.209 75 A C 2.574 180.156 177.584 -0.004 0.000 1.229 75 A CA 1.897 54.019 52.037 0.141 0.000 0.671 75 A CB -0.729 18.320 19.000 0.082 0.000 0.886 75 A HN 0.372 nan 8.150 nan 0.000 0.461 76 T N -1.963 112.565 114.554 -0.043 0.000 2.881 76 T HA -0.010 4.346 4.350 0.010 0.000 0.270 76 T C 1.717 176.515 174.700 0.163 0.000 1.068 76 T CA 1.383 63.430 62.100 -0.088 0.000 1.131 76 T CB -0.683 68.062 68.868 -0.205 0.000 0.871 76 T HN 0.416 nan 8.240 nan 0.000 0.479 77 G N 0.840 109.729 108.800 0.149 0.000 2.679 77 G HA2 0.147 4.113 3.960 0.010 0.000 0.212 77 G HA3 0.147 4.113 3.960 0.010 0.000 0.212 77 G C 1.239 176.216 174.900 0.129 0.000 1.137 77 G CA 0.033 45.237 45.100 0.174 0.000 0.787 77 G HN 0.541 nan 8.290 nan 0.000 0.534 78 L N 0.082 121.358 121.223 0.087 0.000 2.607 78 L HA 0.286 4.631 4.340 0.010 0.000 0.228 78 L C 1.711 178.612 176.870 0.051 0.000 1.123 78 L CA -0.220 54.652 54.840 0.053 0.000 0.890 78 L CB 0.155 42.240 42.059 0.042 0.000 1.103 78 L HN 0.112 nan 8.230 nan 0.000 0.468 79 I N -0.790 119.834 120.570 0.090 0.000 3.366 79 I HA 0.339 4.515 4.170 0.010 0.000 0.267 79 I C 0.920 177.139 176.117 0.170 0.000 1.149 79 I CA 0.828 62.194 61.300 0.109 0.000 1.436 79 I CB -0.579 37.469 38.000 0.080 0.000 1.379 79 I HN 0.111 nan 8.210 nan 0.000 0.460 80 G N 3.020 111.976 108.800 0.261 0.000 3.355 80 G HA2 -0.135 3.831 3.960 0.010 0.000 0.686 80 G HA3 -0.135 3.831 3.960 0.010 0.000 0.686 80 G C -0.804 173.933 174.900 -0.272 0.000 1.097 80 G CA -0.640 44.503 45.100 0.072 0.000 0.881 80 G HN 0.209 nan 8.290 nan 0.000 0.550 81 D N 3.388 123.380 120.400 -0.680 0.000 2.325 81 D HA 0.438 5.084 4.640 0.010 0.000 0.251 81 D C -0.447 175.602 176.300 -0.419 0.000 1.196 81 D CA -2.001 51.316 54.000 -1.138 0.000 0.866 81 D CB 1.514 41.733 40.800 -0.968 0.000 1.101 81 D HN 0.166 nan 8.370 nan 0.000 0.476 82 P HA 0.023 nan 4.420 nan 0.000 0.255 82 P C -0.234 177.008 177.300 -0.096 0.000 1.248 82 P CA -0.233 62.793 63.100 -0.124 0.000 0.807 82 P CB 0.209 31.868 31.700 -0.068 0.000 1.150 83 S N 1.153 116.786 115.700 -0.112 0.000 2.629 83 S HA 0.015 4.491 4.470 0.010 0.000 0.302 83 S C 0.279 174.937 174.600 0.096 0.000 1.244 83 S CA 0.141 58.305 58.200 -0.060 0.000 1.098 83 S CB -1.375 61.861 63.200 0.059 0.000 0.858 83 S HN 0.184 nan 8.310 nan 0.000 0.502 84 F N -0.317 119.645 119.950 0.021 0.000 3.100 84 F HA -0.225 4.308 4.527 0.010 0.000 0.284 84 F C 0.700 176.511 175.800 0.019 0.000 0.875 84 F CA 0.575 58.590 58.000 0.025 0.000 1.039 84 F CB -1.101 37.917 39.000 0.030 0.000 1.111 84 F HN 0.349 nan 8.300 nan 0.000 0.575 85 K N 0.195 120.655 120.400 0.101 0.000 2.138 85 K HA 0.735 5.061 4.320 0.010 0.000 0.263 85 K C 0.908 177.540 176.600 0.053 0.000 0.965 85 K CA 0.248 56.579 56.287 0.074 0.000 0.868 85 K CB 1.517 34.041 32.500 0.039 0.000 1.083 85 K HN -0.021 nan 8.250 nan 0.000 0.443 86 A N 1.169 124.021 122.820 0.054 0.000 1.970 86 A HA 0.245 4.571 4.320 0.010 0.000 0.216 86 A C 0.683 178.286 177.584 0.032 0.000 1.170 86 A CA 1.439 53.502 52.037 0.043 0.000 0.645 86 A CB 0.052 19.079 19.000 0.044 0.000 0.816 86 A HN 0.669 nan 8.150 nan 0.000 0.447 87 A N -0.794 122.045 122.820 0.032 0.000 2.566 87 A HA 0.590 4.916 4.320 0.010 0.000 0.292 87 A C -0.865 176.736 177.584 0.030 0.000 1.112 87 A CA -0.729 51.326 52.037 0.029 0.000 0.707 87 A CB 0.576 19.594 19.000 0.031 0.000 1.302 87 A HN 0.113 nan 8.150 nan 0.000 0.409 88 E N 1.458 121.676 120.200 0.030 0.000 2.481 88 E HA 0.011 4.367 4.350 0.010 0.000 0.263 88 E C -0.140 176.484 176.600 0.039 0.000 0.992 88 E CA 0.324 56.744 56.400 0.033 0.000 0.938 88 E CB 0.348 30.070 29.700 0.037 0.000 0.933 88 E HN 0.425 nan 8.360 nan 0.000 0.453 89 R N 1.987 122.511 120.500 0.040 0.000 2.531 89 R HA 0.140 4.486 4.340 0.010 0.000 0.273 89 R C 0.575 176.915 176.300 0.067 0.000 1.070 89 R CA -0.467 55.667 56.100 0.056 0.000 1.112 89 R CB 0.563 30.895 30.300 0.053 0.000 1.049 89 R HN 0.402 nan 8.270 nan 0.000 0.508 90 K N 2.175 122.626 120.400 0.085 0.000 2.401 90 K HA 0.068 4.394 4.320 0.010 0.000 0.278 90 K C -0.414 176.237 176.600 0.085 0.000 1.018 90 K CA -0.084 56.254 56.287 0.085 0.000 0.981 90 K CB 0.433 32.996 32.500 0.106 0.000 0.933 90 K HN 0.406 nan 8.250 nan 0.000 0.477 91 L N 5.067 126.327 121.223 0.061 0.000 2.281 91 L HA 0.192 4.538 4.340 0.010 0.000 0.285 91 L C 0.231 177.118 176.870 0.028 0.000 1.074 91 L CA -0.555 54.313 54.840 0.047 0.000 0.817 91 L CB 0.857 42.936 42.059 0.033 0.000 1.168 91 L HN 0.700 nan 8.230 nan 0.000 0.434 92 N N 1.004 119.711 118.700 0.012 0.000 2.482 92 N HA 0.316 5.062 4.740 0.010 0.000 0.279 92 N C -0.118 175.329 175.510 -0.105 0.000 1.182 92 N CA -0.382 52.628 53.050 -0.066 0.000 0.969 92 N CB 1.808 40.216 38.487 -0.132 0.000 1.201 92 N HN 0.521 nan 8.380 nan 0.000 0.523 93 T N -1.916 112.543 114.554 -0.158 0.000 2.868 93 T HA 0.143 4.499 4.350 0.010 0.000 0.292 93 T C 1.169 175.767 174.700 -0.170 0.000 1.028 93 T CA -0.388 61.630 62.100 -0.137 0.000 1.059 93 T CB 1.103 69.891 68.868 -0.134 0.000 0.991 93 T HN 0.325 nan 8.240 nan 0.000 0.531 94 E N 1.326 121.455 120.200 -0.118 0.000 2.070 94 E HA -0.204 4.151 4.350 0.010 0.000 0.197 94 E C 1.992 178.477 176.600 -0.192 0.000 1.004 94 E CA 1.840 58.163 56.400 -0.127 0.000 0.805 94 E CB -0.145 29.516 29.700 -0.065 0.000 0.744 94 E HN 0.802 nan 8.360 nan 0.000 0.451 95 E N 0.011 120.108 120.200 -0.173 0.000 2.058 95 E HA -0.138 4.218 4.350 0.010 0.000 0.194 95 E C 2.153 178.593 176.600 -0.266 0.000 0.997 95 E CA 1.713 58.002 56.400 -0.185 0.000 0.801 95 E CB -0.324 29.292 29.700 -0.139 0.000 0.746 95 E HN 0.122 nan 8.360 nan 0.000 0.450 96 T N 0.070 114.406 114.554 -0.364 0.000 2.777 96 T HA -0.089 4.267 4.350 0.010 0.000 0.266 96 T C 1.990 176.187 174.700 -0.838 0.000 1.040 96 T CA 1.029 62.748 62.100 -0.634 0.000 1.141 96 T CB -0.206 68.208 68.868 -0.757 0.000 0.868 96 T HN -0.037 nan 8.240 nan 0.000 0.444 97 V N 2.530 122.094 119.914 -0.583 0.000 2.407 97 V HA -0.244 3.882 4.120 0.010 0.000 0.248 97 V C 2.744 178.716 176.094 -0.203 0.000 1.055 97 V CA 2.109 64.199 62.300 -0.351 0.000 1.049 97 V CB -0.869 30.848 31.823 -0.178 0.000 0.662 97 V HN 0.660 nan 8.190 nan 0.000 0.455 98 Q N -0.226 119.424 119.800 -0.250 0.000 2.124 98 Q HA -0.236 4.110 4.340 0.010 0.000 0.202 98 Q C 1.920 177.851 176.000 -0.115 0.000 0.977 98 Q CA 1.840 57.514 55.803 -0.214 0.000 0.850 98 Q CB -0.331 28.248 28.738 -0.264 0.000 0.901 98 Q HN 0.529 nan 8.270 nan 0.000 0.429 99 E N 0.359 120.482 120.200 -0.129 0.000 2.072 99 E HA -0.132 4.224 4.350 0.010 0.000 0.191 99 E C 1.689 178.376 176.600 0.146 0.000 0.985 99 E CA 0.945 57.331 56.400 -0.024 0.000 0.801 99 E CB -0.289 29.379 29.700 -0.052 0.000 0.750 99 E HN 0.574 nan 8.360 nan 0.000 0.452 100 W N 0.961 122.232 121.300 -0.049 0.000 2.374 100 W HA -0.077 4.588 4.660 0.009 0.000 0.288 100 W C 2.297 178.797 176.519 -0.031 0.000 1.218 100 W CA 0.168 57.490 57.345 -0.037 0.000 1.245 100 W CB -1.303 28.143 29.460 -0.024 0.000 1.126 100 W HN -0.102 nan 8.180 nan 0.000 0.545 101 V N 0.899 120.925 119.914 0.187 0.000 2.282 101 V HA -0.314 3.812 4.120 0.010 0.000 0.249 101 V C 2.090 178.225 176.094 0.068 0.000 1.057 101 V CA 2.386 64.745 62.300 0.098 0.000 1.032 101 V CB -0.822 31.016 31.823 0.025 0.000 0.645 101 V HN 0.015 nan 8.190 nan 0.000 0.447 102 D N -0.329 120.101 120.400 0.052 0.000 2.144 102 D HA -0.142 4.504 4.640 0.010 0.000 0.199 102 D C 2.255 178.575 176.300 0.034 0.000 0.984 102 D CA 1.136 55.155 54.000 0.031 0.000 0.834 102 D CB -0.181 40.629 40.800 0.017 0.000 0.955 102 D HN 0.460 nan 8.370 nan 0.000 0.465 103 K N 0.313 120.746 120.400 0.055 0.000 2.057 103 K HA -0.030 4.296 4.320 0.010 0.000 0.206 103 K C 2.368 178.975 176.600 0.011 0.000 1.050 103 K CA 0.566 56.870 56.287 0.029 0.000 0.935 103 K CB -0.013 32.504 32.500 0.028 0.000 0.715 103 K HN 0.173 nan 8.250 nan 0.000 0.439 104 I N 0.815 121.396 120.570 0.019 0.000 2.252 104 I HA -0.265 3.911 4.170 0.010 0.000 0.245 104 I C 2.746 178.861 176.117 -0.004 0.000 1.102 104 I CA 0.965 62.259 61.300 -0.011 0.000 1.385 104 I CB -0.249 37.747 38.000 -0.007 0.000 1.064 104 I HN 0.178 nan 8.210 nan 0.000 0.414 105 R N 1.747 122.263 120.500 0.025 0.000 2.083 105 R HA -0.225 4.121 4.340 0.010 0.000 0.237 105 R C 2.188 178.497 176.300 0.015 0.000 1.137 105 R CA 1.798 57.920 56.100 0.038 0.000 0.951 105 R CB -0.097 30.228 30.300 0.042 0.000 0.851 105 R HN 0.292 nan 8.270 nan 0.000 0.434 106 K N 0.051 120.449 120.400 -0.002 0.000 2.148 106 K HA -0.194 4.132 4.320 0.010 0.000 0.204 106 K C 2.213 178.814 176.600 0.001 0.000 1.050 106 K CA 1.552 57.826 56.287 -0.022 0.000 0.942 106 K CB -0.090 32.396 32.500 -0.023 0.000 0.724 106 K HN 0.339 nan 8.250 nan 0.000 0.446 107 Q N 0.770 120.583 119.800 0.023 0.000 2.172 107 Q HA -0.092 4.254 4.340 0.010 0.000 0.200 107 Q C 1.875 177.981 176.000 0.176 0.000 0.964 107 Q CA 0.856 56.701 55.803 0.071 0.000 0.855 107 Q CB 0.309 29.076 28.738 0.049 0.000 0.918 107 Q HN 0.083 nan 8.270 nan 0.000 0.444 108 V N 0.843 120.822 119.914 0.108 0.000 2.453 108 V HA -0.189 3.937 4.120 0.010 0.000 0.247 108 V C 2.365 178.648 176.094 0.315 0.000 1.048 108 V CA 1.409 63.807 62.300 0.163 0.000 1.049 108 V CB -0.863 30.957 31.823 -0.005 0.000 0.672 108 V HN 0.512 nan 8.190 nan 0.000 0.457 109 A N 0.866 123.798 122.820 0.187 0.000 1.896 109 A HA -0.226 4.099 4.320 0.010 0.000 0.220 109 A C 0.502 178.195 177.584 0.182 0.000 1.206 109 A CA 2.579 54.703 52.037 0.145 0.000 0.647 109 A CB -2.121 16.742 19.000 -0.228 0.000 0.828 109 A HN 0.535 nan 8.150 nan 0.000 0.455 110 P HA -0.100 nan 4.420 nan 0.000 0.223 110 P C 0.756 177.995 177.300 -0.102 0.000 1.144 110 P CA 0.856 63.906 63.100 -0.083 0.000 0.783 110 P CB -0.162 31.397 31.700 -0.234 0.000 0.771 111 F N -1.517 118.477 119.950 0.073 0.000 2.558 111 F HA 0.070 4.603 4.527 0.011 0.000 0.298 111 F C 1.336 177.191 175.800 0.092 0.000 1.119 111 F CA 0.625 58.669 58.000 0.073 0.000 1.451 111 F CB -0.180 38.863 39.000 0.071 0.000 1.091 111 F HN -0.188 nan 8.300 nan 0.000 0.563 112 L N -0.997 120.411 121.223 0.309 0.000 2.301 112 L HA 0.388 4.734 4.340 0.010 0.000 0.264 112 L C -0.733 176.258 176.870 0.202 0.000 1.016 112 L CA -1.165 53.795 54.840 0.199 0.000 0.821 112 L CB 1.250 43.378 42.059 0.114 0.000 1.346 112 L HN -0.342 nan 8.230 nan 0.000 0.429 113 D N 0.162 120.605 120.400 0.071 0.000 2.317 113 D HA 0.257 4.902 4.640 0.010 0.000 0.234 113 D C -0.143 176.179 176.300 0.036 0.000 1.112 113 D CA -0.044 54.014 54.000 0.096 0.000 0.840 113 D CB 1.061 41.880 40.800 0.032 0.000 1.078 113 D HN 0.279 nan 8.370 nan 0.000 0.486 114 F N 1.338 121.294 119.950 0.011 0.000 2.727 114 F HA 0.146 4.679 4.527 0.010 0.000 0.302 114 F C 0.964 176.767 175.800 0.006 0.000 1.097 114 F CA -0.251 57.755 58.000 0.010 0.000 1.330 114 F CB 0.750 39.756 39.000 0.010 0.000 1.084 114 F HN 0.197 nan 8.300 nan 0.000 0.578 115 D N 0.055 120.543 120.400 0.147 0.000 2.945 115 D HA 0.194 4.840 4.640 0.010 0.000 0.340 115 D C -0.477 175.849 176.300 0.045 0.000 1.240 115 D CA -0.079 53.973 54.000 0.087 0.000 0.749 115 D CB 0.094 40.943 40.800 0.081 0.000 1.217 115 D HN 0.156 nan 8.370 nan 0.000 0.514 116 C N 0.125 119.440 119.300 0.025 0.000 2.887 116 C HA 0.880 5.346 4.460 0.010 0.000 0.240 116 C C 1.123 176.114 174.990 0.002 0.000 1.872 116 C CA -0.019 59.004 59.018 0.009 0.000 1.626 116 C CB -0.684 27.056 27.740 -0.000 0.000 3.115 116 C HN 0.501 nan 8.230 nan 0.000 0.488 117 G N 2.180 110.985 108.800 0.008 0.000 2.553 117 G HA2 -0.194 3.772 3.960 0.010 0.000 0.242 117 G HA3 -0.194 3.772 3.960 0.010 0.000 0.242 117 G C 0.262 175.163 174.900 0.002 0.000 1.277 117 G CA 0.581 45.684 45.100 0.006 0.000 0.910 117 G HN 0.409 nan 8.290 nan 0.000 0.576 118 E N 1.519 121.720 120.200 0.002 0.000 2.333 118 E HA -0.057 4.299 4.350 0.010 0.000 0.198 118 E C 1.988 178.585 176.600 -0.005 0.000 1.007 118 E CA 1.433 57.835 56.400 0.003 0.000 0.845 118 E CB -0.133 29.572 29.700 0.009 0.000 0.766 118 E HN 0.596 nan 8.360 nan 0.000 0.507 119 N N -0.171 118.521 118.700 -0.014 0.000 2.295 119 N HA 0.020 4.766 4.740 0.010 0.000 0.221 119 N C -0.499 174.980 175.510 -0.051 0.000 1.129 119 N CA -0.039 52.999 53.050 -0.020 0.000 0.836 119 N CB 0.239 38.717 38.487 -0.015 0.000 1.040 119 N HN -0.225 nan 8.380 nan 0.000 0.494 120 S N 0.722 116.387 115.700 -0.058 0.000 2.560 120 S HA 0.368 4.844 4.470 0.010 0.000 0.284 120 S C 0.654 175.123 174.600 -0.219 0.000 1.327 120 S CA -0.466 57.673 58.200 -0.101 0.000 1.055 120 S CB 0.630 63.805 63.200 -0.041 0.000 0.868 120 S HN 0.605 nan 8.310 nan 0.000 0.506 121 A N 3.303 125.856 122.820 -0.446 0.000 2.448 121 A HA 0.485 4.810 4.320 0.010 0.000 0.239 121 A C -0.076 177.104 177.584 -0.672 0.000 1.080 121 A CA -0.021 51.590 52.037 -0.710 0.000 0.779 121 A CB 0.058 18.286 19.000 -1.286 0.000 1.026 121 A HN 0.657 nan 8.150 nan 0.000 0.499 122 I N 0.264 120.571 120.570 -0.439 0.000 2.619 122 I HA 0.496 4.672 4.170 0.010 0.000 0.292 122 I C 0.323 176.410 176.117 -0.051 0.000 1.100 122 I CA -0.295 60.883 61.300 -0.203 0.000 1.043 122 I CB 1.449 39.248 38.000 -0.335 0.000 1.239 122 I HN 0.788 nan 8.210 nan 0.000 0.420 123 A N 5.299 128.215 122.820 0.159 0.000 2.309 123 A HA 0.903 5.229 4.320 0.010 0.000 0.298 123 A C -0.290 177.370 177.584 0.127 0.000 1.165 123 A CA -0.267 51.882 52.037 0.187 0.000 0.821 123 A CB 0.959 20.107 19.000 0.247 0.000 1.102 123 A HN 0.864 nan 8.150 nan 0.000 0.500 124 A N 1.985 124.890 122.820 0.143 0.000 2.469 124 A HA 0.785 5.111 4.320 0.010 0.000 0.299 124 A C -0.815 176.850 177.584 0.135 0.000 1.098 124 A CA -0.734 51.420 52.037 0.194 0.000 0.737 124 A CB 1.387 20.560 19.000 0.289 0.000 1.312 124 A HN 0.878 nan 8.150 nan 0.000 0.414 125 N N 0.340 119.073 118.700 0.054 0.000 2.500 125 N HA 0.140 4.886 4.740 0.010 0.000 0.291 125 N C -0.188 175.050 175.510 -0.453 0.000 1.092 125 N CA -0.448 52.559 53.050 -0.072 0.000 0.890 125 N CB 1.249 39.733 38.487 -0.005 0.000 1.466 125 N HN 0.590 nan 8.380 nan 0.000 0.507 126 N N 2.651 121.019 118.700 -0.554 0.000 2.573 126 N HA -0.148 4.598 4.740 0.010 0.000 0.187 126 N C 1.040 176.028 175.510 -0.870 0.000 1.107 126 N CA 0.630 52.915 53.050 -1.275 0.000 0.918 126 N CB -0.469 37.777 38.487 -0.402 0.000 0.966 126 N HN 0.589 nan 8.380 nan 0.000 0.448 127 Y N 1.104 121.130 120.300 -0.457 0.000 2.421 127 Y HA -0.108 4.448 4.550 0.010 0.000 0.292 127 Y C 1.078 176.832 175.900 -0.245 0.000 1.136 127 Y CA 1.098 59.057 58.100 -0.235 0.000 1.255 127 Y CB -0.120 38.267 38.460 -0.123 0.000 0.991 127 Y HN -0.028 nan 8.280 nan 0.000 0.552 128 D N -0.553 119.693 120.400 -0.257 0.000 2.104 128 D HA -0.233 4.413 4.640 0.010 0.000 0.194 128 D C 1.604 177.891 176.300 -0.021 0.000 0.994 128 D CA 2.189 56.145 54.000 -0.072 0.000 0.830 128 D CB -0.648 40.197 40.800 0.076 0.000 0.959 128 D HN 0.715 nan 8.370 nan 0.000 0.452 129 W N -1.784 119.459 121.300 -0.094 0.000 2.996 129 W HA 0.350 5.015 4.660 0.009 0.000 0.270 129 W C 1.446 177.794 176.519 -0.285 0.000 1.280 129 W CA -0.356 56.872 57.345 -0.194 0.000 1.549 129 W CB -0.818 28.501 29.460 -0.234 0.000 1.079 129 W HN -0.179 nan 8.180 nan 0.000 0.629 130 F N 0.990 120.847 119.950 -0.155 0.000 2.694 130 F HA 0.336 4.869 4.527 0.010 0.000 0.292 130 F C 2.561 178.128 175.800 -0.388 0.000 1.121 130 F CA 0.471 58.369 58.000 -0.171 0.000 1.352 130 F CB -0.301 38.581 39.000 -0.196 0.000 1.107 130 F HN -0.009 nan 8.300 nan 0.000 0.597 131 G N -0.007 108.443 108.800 -0.584 0.000 2.469 131 G HA2 -0.335 3.631 3.960 0.010 0.000 0.220 131 G HA3 -0.335 3.631 3.960 0.010 0.000 0.220 131 G C 1.182 175.813 174.900 -0.449 0.000 1.136 131 G CA 1.243 45.648 45.100 -1.158 0.000 0.759 131 G HN 0.405 nan 8.290 nan 0.000 0.562 132 N N -0.934 117.634 118.700 -0.219 0.000 2.238 132 N HA 0.196 4.942 4.740 0.010 0.000 0.235 132 N C 0.351 175.849 175.510 -0.020 0.000 1.209 132 N CA -0.324 52.677 53.050 -0.082 0.000 0.879 132 N CB 0.085 38.548 38.487 -0.039 0.000 1.136 132 N HN 0.230 nan 8.380 nan 0.000 0.517 133 M N 2.094 121.697 119.600 0.006 0.000 2.217 133 M HA 0.052 4.538 4.480 0.010 0.000 0.352 133 M C 0.021 176.356 176.300 0.058 0.000 1.376 133 M CA -0.119 55.222 55.300 0.068 0.000 1.107 133 M CB 0.338 33.037 32.600 0.165 0.000 1.723 133 M HN 0.121 nan 8.290 nan 0.000 0.461 134 N N 3.427 122.162 118.700 0.058 0.000 2.479 134 N HA -0.006 4.740 4.740 0.010 0.000 0.257 134 N C 0.530 176.091 175.510 0.086 0.000 1.232 134 N CA -0.274 52.807 53.050 0.051 0.000 0.920 134 N CB 1.124 39.636 38.487 0.042 0.000 1.105 134 N HN 0.605 nan 8.380 nan 0.000 0.444 135 V N 3.895 123.849 119.914 0.068 0.000 2.343 135 V HA -0.181 3.945 4.120 0.010 0.000 0.247 135 V C 1.826 178.013 176.094 0.155 0.000 1.051 135 V CA 1.741 64.105 62.300 0.107 0.000 1.036 135 V CB -0.774 31.085 31.823 0.059 0.000 0.654 135 V HN 0.736 nan 8.190 nan 0.000 0.451 136 L N -0.444 120.835 121.223 0.094 0.000 2.093 136 L HA -0.135 4.211 4.340 0.010 0.000 0.208 136 L C 2.572 179.484 176.870 0.069 0.000 1.085 136 L CA 2.019 56.903 54.840 0.073 0.000 0.755 136 L CB -1.140 40.944 42.059 0.041 0.000 0.904 136 L HN 0.333 nan 8.230 nan 0.000 0.435 137 T N -0.100 114.501 114.554 0.078 0.000 2.777 137 T HA -0.200 4.156 4.350 0.010 0.000 0.266 137 T C 1.597 176.333 174.700 0.061 0.000 1.040 137 T CA 1.390 63.523 62.100 0.055 0.000 1.141 137 T CB -0.339 68.564 68.868 0.057 0.000 0.868 137 T HN 0.230 nan 8.240 nan 0.000 0.444 138 F N 1.925 121.866 119.950 -0.014 0.000 2.075 138 F HA -0.039 4.494 4.527 0.009 0.000 0.297 138 F C 1.942 177.729 175.800 -0.022 0.000 1.113 138 F CA 1.225 59.212 58.000 -0.022 0.000 1.218 138 F CB -0.564 38.443 39.000 0.012 0.000 0.984 138 F HN 0.025 nan 8.300 nan 0.000 0.472 139 L N -0.184 121.069 121.223 0.050 0.000 2.079 139 L HA -0.217 4.128 4.340 0.010 0.000 0.210 139 L C 2.631 179.429 176.870 -0.121 0.000 1.081 139 L CA 1.579 56.391 54.840 -0.046 0.000 0.752 139 L CB -0.636 41.487 42.059 0.105 0.000 0.896 139 L HN 0.133 nan 8.230 nan 0.000 0.433 140 R N -0.271 120.180 120.500 -0.082 0.000 2.048 140 R HA -0.073 4.273 4.340 0.010 0.000 0.224 140 R C 1.974 178.195 176.300 -0.131 0.000 1.163 140 R CA 1.291 57.337 56.100 -0.090 0.000 0.956 140 R CB -0.273 29.998 30.300 -0.048 0.000 0.849 140 R HN 0.221 nan 8.270 nan 0.000 0.435 141 D N 0.075 120.410 120.400 -0.108 0.000 2.219 141 D HA -0.069 4.577 4.640 0.010 0.000 0.205 141 D C 1.701 177.968 176.300 -0.055 0.000 0.970 141 D CA 1.179 55.132 54.000 -0.077 0.000 0.851 141 D CB 0.227 40.992 40.800 -0.058 0.000 0.943 141 D HN 0.269 nan 8.370 nan 0.000 0.488 142 I N -0.378 120.075 120.570 -0.195 0.000 3.443 142 I HA 0.092 4.268 4.170 0.010 0.000 0.277 142 I C 2.428 178.488 176.117 -0.096 0.000 1.169 142 I CA 0.411 61.622 61.300 -0.148 0.000 1.419 142 I CB -0.131 37.579 38.000 -0.484 0.000 1.331 142 I HN -0.087 nan 8.210 nan 0.000 0.458 143 G N 2.446 111.025 108.800 -0.368 0.000 2.450 143 G HA2 -0.285 3.680 3.960 0.010 0.000 0.220 143 G HA3 -0.285 3.680 3.960 0.010 0.000 0.220 143 G C 1.560 176.433 174.900 -0.046 0.000 1.130 143 G CA 1.133 46.095 45.100 -0.231 0.000 0.760 143 G HN 0.493 nan 8.290 nan 0.000 0.557 144 K N -0.229 120.074 120.400 -0.162 0.000 2.442 144 K HA -0.033 4.293 4.320 0.010 0.000 0.198 144 K C 1.344 177.783 176.600 -0.269 0.000 1.042 144 K CA 0.987 57.138 56.287 -0.227 0.000 0.958 144 K CB -0.214 32.088 32.500 -0.331 0.000 0.766 144 K HN 0.325 nan 8.250 nan 0.000 0.474 145 H N -0.365 118.727 119.070 0.037 0.000 2.539 145 H HA 0.186 4.747 4.556 0.009 0.000 0.269 145 H C -0.614 174.563 175.328 -0.252 0.000 0.980 145 H CA 0.024 56.012 56.048 -0.099 0.000 1.152 145 H CB -0.013 29.654 29.762 -0.158 0.000 1.407 145 H HN 0.079 nan 8.280 nan 0.000 0.564 146 F N 0.469 120.407 119.950 -0.020 0.000 2.482 146 F HA 0.279 4.811 4.527 0.008 0.000 0.331 146 F C 0.541 176.327 175.800 -0.023 0.000 1.115 146 F CA -0.869 57.111 58.000 -0.033 0.000 0.955 146 F CB 1.914 40.871 39.000 -0.072 0.000 1.136 146 F HN -0.243 nan 8.300 nan 0.000 0.452 147 S N 2.181 117.947 115.700 0.110 0.000 2.457 147 S HA 0.393 4.869 4.470 0.010 0.000 0.289 147 S C 0.720 175.401 174.600 0.135 0.000 1.163 147 S CA -0.648 57.606 58.200 0.090 0.000 1.078 147 S CB 1.139 64.362 63.200 0.039 0.000 0.987 147 S HN 0.455 nan 8.310 nan 0.000 0.482 148 V N 5.870 125.878 119.914 0.156 0.000 2.427 148 V HA -0.149 3.977 4.120 0.010 0.000 0.248 148 V C 2.295 178.504 176.094 0.190 0.000 1.051 148 V CA 1.883 64.319 62.300 0.227 0.000 1.048 148 V CB -0.810 31.154 31.823 0.234 0.000 0.666 148 V HN 0.840 nan 8.190 nan 0.000 0.456 149 N N 0.234 119.007 118.700 0.121 0.000 2.104 149 N HA -0.261 4.485 4.740 0.010 0.000 0.190 149 N C 1.888 177.453 175.510 0.092 0.000 1.024 149 N CA 1.669 54.773 53.050 0.090 0.000 0.853 149 N CB -0.179 38.344 38.487 0.060 0.000 1.008 149 N HN 0.619 nan 8.380 nan 0.000 0.424 150 Q N 0.522 120.373 119.800 0.085 0.000 2.083 150 Q HA 0.061 4.407 4.340 0.010 0.000 0.198 150 Q C 2.200 178.256 176.000 0.094 0.000 0.969 150 Q CA 0.933 56.779 55.803 0.070 0.000 0.838 150 Q CB -0.044 28.716 28.738 0.038 0.000 0.900 150 Q HN 0.385 nan 8.270 nan 0.000 0.436 151 M N 0.698 120.373 119.600 0.125 0.000 2.108 151 M HA -0.149 4.337 4.480 0.010 0.000 0.261 151 M C 2.232 178.656 176.300 0.207 0.000 1.066 151 M CA 1.386 56.753 55.300 0.112 0.000 1.107 151 M CB -0.455 32.151 32.600 0.010 0.000 1.356 151 M HN 0.322 nan 8.290 nan 0.000 0.406 152 I N -2.951 117.777 120.570 0.264 0.000 3.291 152 I HA -0.085 4.091 4.170 0.010 0.000 0.279 152 I C 1.017 177.206 176.117 0.121 0.000 1.294 152 I CA 1.215 62.648 61.300 0.221 0.000 1.428 152 I CB -0.625 37.459 38.000 0.140 0.000 1.070 152 I HN 0.302 nan 8.210 nan 0.000 0.478 153 N N 0.771 119.532 118.700 0.102 0.000 2.299 153 N HA 0.076 4.822 4.740 0.010 0.000 0.187 153 N C -0.090 175.461 175.510 0.068 0.000 1.099 153 N CA -0.262 52.832 53.050 0.074 0.000 0.867 153 N CB 0.371 38.898 38.487 0.067 0.000 0.974 153 N HN 0.156 nan 8.380 nan 0.000 0.477 154 K N 1.818 122.259 120.400 0.068 0.000 2.451 154 K HA -0.064 4.262 4.320 0.010 0.000 0.280 154 K C 0.802 177.410 176.600 0.014 0.000 1.020 154 K CA 0.333 56.653 56.287 0.055 0.000 1.008 154 K CB 0.983 33.505 32.500 0.037 0.000 0.917 154 K HN 0.269 nan 8.250 nan 0.000 0.478 155 E N 2.644 122.870 120.200 0.043 0.000 2.118 155 E HA -0.235 4.121 4.350 0.010 0.000 0.195 155 E C 1.455 177.853 176.600 -0.336 0.000 0.992 155 E CA 1.354 57.757 56.400 0.005 0.000 0.804 155 E CB 0.172 29.992 29.700 0.201 0.000 0.741 155 E HN 0.667 nan 8.360 nan 0.000 0.458 156 A N 0.410 122.925 122.820 -0.508 0.000 2.076 156 A HA -0.144 4.182 4.320 0.010 0.000 0.220 156 A C 2.097 179.313 177.584 -0.613 0.000 1.160 156 A CA 1.703 53.101 52.037 -1.064 0.000 0.653 156 A CB -0.230 18.481 19.000 -0.482 0.000 0.801 156 A HN 0.306 nan 8.150 nan 0.000 0.455 157 V N -4.422 115.325 119.914 -0.277 0.000 3.477 157 V HA 0.265 4.391 4.120 0.010 0.000 0.297 157 V C 1.584 177.640 176.094 -0.062 0.000 1.433 157 V CA 0.718 62.946 62.300 -0.120 0.000 1.052 157 V CB -0.283 31.550 31.823 0.017 0.000 0.895 157 V HN 0.357 nan 8.190 nan 0.000 0.438 158 K N 1.073 121.426 120.400 -0.078 0.000 2.020 158 K HA -0.228 4.098 4.320 0.010 0.000 0.212 158 K C 2.309 178.904 176.600 -0.009 0.000 1.050 158 K CA 2.647 58.922 56.287 -0.020 0.000 0.929 158 K CB -0.147 32.351 32.500 -0.004 0.000 0.714 158 K HN 0.649 nan 8.250 nan 0.000 0.443 159 Q N -0.095 119.697 119.800 -0.014 0.000 2.170 159 Q HA -0.150 4.196 4.340 0.010 0.000 0.203 159 Q C 2.030 178.032 176.000 0.004 0.000 0.976 159 Q CA 0.929 56.737 55.803 0.010 0.000 0.858 159 Q CB -0.166 28.590 28.738 0.029 0.000 0.907 159 Q HN 0.282 nan 8.270 nan 0.000 0.433 160 R N 0.314 120.809 120.500 -0.008 0.000 2.115 160 R HA -0.004 4.342 4.340 0.010 0.000 0.230 160 R C 1.978 178.274 176.300 -0.006 0.000 1.111 160 R CA 0.686 56.784 56.100 -0.003 0.000 0.976 160 R CB -0.099 30.199 30.300 -0.003 0.000 0.870 160 R HN 0.242 nan 8.270 nan 0.000 0.445 161 L N 0.499 121.718 121.223 -0.007 0.000 2.477 161 L HA 0.077 4.423 4.340 0.010 0.000 0.220 161 L C 1.240 178.105 176.870 -0.007 0.000 1.106 161 L CA 0.871 55.702 54.840 -0.016 0.000 0.851 161 L CB -0.549 41.501 42.059 -0.015 0.000 0.994 161 L HN 0.135 nan 8.230 nan 0.000 0.462 162 N N 0.086 118.788 118.700 0.002 0.000 2.407 162 N HA 0.070 4.816 4.740 0.010 0.000 0.182 162 N C 0.468 175.983 175.510 0.009 0.000 1.079 162 N CA 0.057 53.111 53.050 0.007 0.000 0.882 162 N CB 0.813 39.308 38.487 0.014 0.000 1.106 162 N HN 0.226 nan 8.380 nan 0.000 0.461 163 R N 2.046 122.553 120.500 0.010 0.000 2.234 163 R HA 0.065 4.411 4.340 0.010 0.000 0.324 163 R C 1.163 177.468 176.300 0.009 0.000 1.054 163 R CA -0.135 55.972 56.100 0.013 0.000 0.912 163 R CB 0.785 31.095 30.300 0.018 0.000 1.030 163 R HN 0.342 nan 8.270 nan 0.000 0.455 164 E N 2.111 122.316 120.200 0.009 0.000 2.219 164 E HA -0.268 4.088 4.350 0.010 0.000 0.198 164 E C 0.555 177.160 176.600 0.008 0.000 0.998 164 E CA 1.686 58.090 56.400 0.007 0.000 0.818 164 E CB -0.002 29.702 29.700 0.007 0.000 0.741 164 E HN 0.643 nan 8.360 nan 0.000 0.477 165 D N 0.178 120.584 120.400 0.011 0.000 2.328 165 D HA -0.042 4.604 4.640 0.010 0.000 0.226 165 D C 0.207 176.515 176.300 0.013 0.000 1.066 165 D CA 0.096 54.104 54.000 0.012 0.000 0.861 165 D CB 0.160 40.968 40.800 0.014 0.000 0.912 165 D HN 0.317 nan 8.370 nan 0.000 0.521 166 Q N -0.961 118.845 119.800 0.011 0.000 2.528 166 Q HA 0.706 5.052 4.340 0.010 0.000 0.289 166 Q C -0.559 175.444 176.000 0.005 0.000 1.091 166 Q CA -1.206 54.603 55.803 0.011 0.000 0.797 166 Q CB 2.769 31.515 28.738 0.013 0.000 1.466 166 Q HN 0.179 nan 8.270 nan 0.000 0.436 167 G N 0.150 108.953 108.800 0.005 0.000 2.601 167 G HA2 0.613 4.579 3.960 0.010 0.000 0.291 167 G HA3 0.613 4.579 3.960 0.010 0.000 0.291 167 G C -2.109 172.793 174.900 0.004 0.000 1.456 167 G CA -0.508 44.590 45.100 -0.002 0.000 0.804 167 G HN 0.517 nan 8.290 nan 0.000 0.499 168 I N 0.932 121.499 120.570 -0.004 0.000 2.533 168 I HA 0.553 4.729 4.170 0.010 0.000 0.290 168 I C 0.520 176.653 176.117 0.026 0.000 1.056 168 I CA -0.753 60.557 61.300 0.017 0.000 1.057 168 I CB 2.133 40.152 38.000 0.031 0.000 1.240 168 I HN 0.745 nan 8.210 nan 0.000 0.423 169 S N 5.288 121.025 115.700 0.061 0.000 2.593 169 S HA 0.112 4.588 4.470 0.010 0.000 0.269 169 S C 0.808 175.505 174.600 0.161 0.000 1.334 169 S CA -0.328 57.932 58.200 0.100 0.000 1.015 169 S CB 0.810 64.069 63.200 0.099 0.000 0.912 169 S HN 0.693 nan 8.310 nan 0.000 0.541 170 F N 2.168 122.148 119.950 0.051 0.000 2.216 170 F HA -0.075 4.457 4.527 0.008 0.000 0.300 170 F C 2.322 178.210 175.800 0.145 0.000 1.085 170 F CA 1.981 60.049 58.000 0.112 0.000 1.326 170 F CB -1.000 38.041 39.000 0.069 0.000 1.027 170 F HN 0.730 nan 8.300 nan 0.000 0.497 171 T N 0.208 114.913 114.554 0.253 0.000 2.607 171 T HA -0.257 4.099 4.350 0.010 0.000 0.267 171 T C 1.730 176.470 174.700 0.067 0.000 1.049 171 T CA 2.070 64.255 62.100 0.141 0.000 1.162 171 T CB -0.400 68.537 68.868 0.115 0.000 0.863 171 T HN 0.410 nan 8.240 nan 0.000 0.424 172 E N -0.111 120.141 120.200 0.087 0.000 2.208 172 E HA -0.006 4.350 4.350 0.010 0.000 0.193 172 E C 1.842 178.493 176.600 0.084 0.000 0.988 172 E CA 0.358 56.806 56.400 0.080 0.000 0.828 172 E CB -0.201 29.529 29.700 0.050 0.000 0.763 172 E HN 0.421 nan 8.360 nan 0.000 0.478 173 F N 1.792 121.674 119.950 -0.113 0.000 2.269 173 F HA -0.165 4.368 4.527 0.010 0.000 0.301 173 F C 2.402 178.067 175.800 -0.226 0.000 1.082 173 F CA 1.511 59.409 58.000 -0.170 0.000 1.360 173 F CB -0.114 38.745 39.000 -0.234 0.000 1.041 173 F HN -0.075 nan 8.300 nan 0.000 0.512 174 S N -1.374 114.160 115.700 -0.277 0.000 2.527 174 S HA -0.184 4.292 4.470 0.010 0.000 0.222 174 S C 2.035 176.516 174.600 -0.199 0.000 0.985 174 S CA 0.333 58.330 58.200 -0.338 0.000 0.921 174 S CB -1.375 61.648 63.200 -0.296 0.000 0.772 174 S HN 0.566 nan 8.310 nan 0.000 0.529 175 Y N 3.209 123.376 120.300 -0.222 0.000 2.151 175 Y HA -0.276 4.280 4.550 0.010 0.000 0.284 175 Y C 2.316 178.134 175.900 -0.136 0.000 1.166 175 Y CA 2.024 60.029 58.100 -0.158 0.000 1.163 175 Y CB -0.719 37.685 38.460 -0.094 0.000 0.974 175 Y HN 0.464 nan 8.280 nan 0.000 0.511 176 N N -0.185 118.559 118.700 0.072 0.000 2.192 176 N HA -0.218 4.528 4.740 0.010 0.000 0.188 176 N C 1.418 176.880 175.510 -0.078 0.000 1.013 176 N CA 1.676 54.746 53.050 0.034 0.000 0.863 176 N CB -0.326 38.128 38.487 -0.055 0.000 0.990 176 N HN 0.328 nan 8.380 nan 0.000 0.430 177 L N 0.183 121.221 121.223 -0.308 0.000 2.109 177 L HA -0.004 4.342 4.340 0.010 0.000 0.207 177 L C 2.081 178.952 176.870 0.002 0.000 1.086 177 L CA 0.971 55.535 54.840 -0.459 0.000 0.760 177 L CB -0.566 41.111 42.059 -0.638 0.000 0.910 177 L HN 0.265 nan 8.230 nan 0.000 0.437 178 L N -1.147 120.036 121.223 -0.066 0.000 1.994 178 L HA -0.257 4.089 4.340 0.010 0.000 0.208 178 L C 2.625 179.620 176.870 0.208 0.000 1.071 178 L CA 1.563 56.356 54.840 -0.077 0.000 0.745 178 L CB -0.618 41.039 42.059 -0.671 0.000 0.892 178 L HN 0.353 nan 8.230 nan 0.000 0.431 179 Q N 0.082 119.872 119.800 -0.017 0.000 2.170 179 Q HA -0.147 4.199 4.340 0.010 0.000 0.203 179 Q C 2.126 178.274 176.000 0.246 0.000 0.976 179 Q CA 1.534 57.407 55.803 0.117 0.000 0.858 179 Q CB -0.162 28.630 28.738 0.091 0.000 0.907 179 Q HN 0.501 nan 8.270 nan 0.000 0.433 180 G N -0.270 108.690 108.800 0.266 0.000 2.418 180 G HA2 -0.305 3.661 3.960 0.010 0.000 0.217 180 G HA3 -0.305 3.661 3.960 0.010 0.000 0.217 180 G C 1.114 176.232 174.900 0.362 0.000 1.158 180 G CA 0.786 46.085 45.100 0.332 0.000 0.771 180 G HN 0.499 nan 8.290 nan 0.000 0.545 181 Y N 1.809 122.292 120.300 0.305 0.000 2.373 181 Y HA -0.020 4.536 4.550 0.009 0.000 0.293 181 Y C 2.270 178.283 175.900 0.188 0.000 1.129 181 Y CA 1.178 59.431 58.100 0.255 0.000 1.226 181 Y CB -0.043 38.651 38.460 0.390 0.000 1.000 181 Y HN 0.159 nan 8.280 nan 0.000 0.549 182 D N -0.320 120.262 120.400 0.303 0.000 2.123 182 D HA -0.222 4.424 4.640 0.010 0.000 0.196 182 D C 2.005 178.334 176.300 0.048 0.000 0.992 182 D CA 1.314 55.460 54.000 0.243 0.000 0.833 182 D CB -0.639 40.419 40.800 0.430 0.000 0.954 182 D HN 0.326 nan 8.370 nan 0.000 0.455 183 F N 1.517 121.444 119.950 -0.039 0.000 2.102 183 F HA -0.097 4.436 4.527 0.009 0.000 0.298 183 F C 2.286 177.989 175.800 -0.161 0.000 1.105 183 F CA 1.086 59.041 58.000 -0.075 0.000 1.239 183 F CB -0.829 38.145 39.000 -0.045 0.000 0.991 183 F HN -0.065 nan 8.300 nan 0.000 0.474 184 A N -1.021 121.800 122.820 0.002 0.000 1.908 184 A HA -0.267 4.059 4.320 0.010 0.000 0.218 184 A C 2.526 179.968 177.584 -0.237 0.000 1.181 184 A CA 1.766 53.742 52.037 -0.102 0.000 0.627 184 A CB -1.728 17.187 19.000 -0.142 0.000 0.818 184 A HN 0.585 nan 8.150 nan 0.000 0.445 185 C N -0.604 118.317 119.300 -0.633 0.000 2.432 185 C HA -0.004 4.462 4.460 0.010 0.000 0.277 185 C C 2.616 177.256 174.990 -0.583 0.000 1.249 185 C CA 1.159 59.665 59.018 -0.852 0.000 1.725 185 C CB -1.504 25.265 27.740 -1.617 0.000 2.028 185 C HN 0.591 nan 8.230 nan 0.000 0.477 186 L N 1.210 122.204 121.223 -0.382 0.000 2.201 186 L HA -0.077 4.269 4.340 0.010 0.000 0.212 186 L C 2.346 179.189 176.870 -0.044 0.000 1.105 186 L CA 1.804 56.573 54.840 -0.117 0.000 0.775 186 L CB -0.818 41.269 42.059 0.046 0.000 0.913 186 L HN 0.526 nan 8.230 nan 0.000 0.440 187 N N 0.591 119.270 118.700 -0.036 0.000 2.106 187 N HA -0.233 4.513 4.740 0.010 0.000 0.188 187 N C 1.826 177.226 175.510 -0.183 0.000 1.029 187 N CA 1.318 54.350 53.050 -0.030 0.000 0.848 187 N CB 0.064 38.536 38.487 -0.025 0.000 1.007 187 N HN -0.056 nan 8.380 nan 0.000 0.423 188 K N 0.538 120.726 120.400 -0.353 0.000 2.057 188 K HA -0.130 4.196 4.320 0.010 0.000 0.206 188 K C 2.090 178.472 176.600 -0.364 0.000 1.050 188 K CA 1.705 57.707 56.287 -0.476 0.000 0.935 188 K CB -0.268 31.824 32.500 -0.681 0.000 0.715 188 K HN 0.613 nan 8.250 nan 0.000 0.439 189 Q N -2.078 117.472 119.800 -0.417 0.000 2.204 189 Q HA -0.071 4.275 4.340 0.010 0.000 0.198 189 Q C 0.825 176.498 176.000 -0.544 0.000 0.946 189 Q CA 1.024 56.506 55.803 -0.536 0.000 0.859 189 Q CB -0.054 28.228 28.738 -0.759 0.000 0.946 189 Q HN 0.305 nan 8.270 nan 0.000 0.474 190 Y N -0.100 120.146 120.300 -0.090 0.000 2.500 190 Y HA 0.432 4.987 4.550 0.010 0.000 0.246 190 Y C 1.161 177.039 175.900 -0.036 0.000 1.146 190 Y CA -0.198 57.873 58.100 -0.048 0.000 1.230 190 Y CB 1.277 39.719 38.460 -0.029 0.000 1.214 190 Y HN 0.295 nan 8.280 nan 0.000 0.526 191 G N 0.677 109.507 108.800 0.050 0.000 2.160 191 G HA2 -0.274 3.692 3.960 0.010 0.000 0.251 191 G HA3 -0.274 3.692 3.960 0.010 0.000 0.251 191 G C -0.054 174.895 174.900 0.081 0.000 1.008 191 G CA 0.201 45.326 45.100 0.041 0.000 0.724 191 G HN 0.115 nan 8.290 nan 0.000 0.514 192 V N 0.673 120.653 119.914 0.111 0.000 2.540 192 V HA 0.277 4.403 4.120 0.010 0.000 0.297 192 V C 1.648 177.870 176.094 0.213 0.000 1.024 192 V CA 0.897 63.275 62.300 0.130 0.000 1.105 192 V CB 1.428 33.320 31.823 0.115 0.000 0.938 192 V HN 1.119 nan 8.190 nan 0.000 0.482 193 V N 3.197 123.236 119.914 0.208 0.000 3.346 193 V HA 0.568 4.694 4.120 0.010 0.000 0.309 193 V C -0.296 176.036 176.094 0.396 0.000 1.457 193 V CA -0.087 62.382 62.300 0.281 0.000 1.069 193 V CB 0.687 32.642 31.823 0.220 0.000 0.944 193 V HN 0.549 nan 8.190 nan 0.000 0.449 194 L N 0.732 122.110 121.223 0.257 0.000 2.482 194 L HA 0.845 5.191 4.340 0.010 0.000 0.263 194 L C -1.307 175.440 176.870 -0.205 0.000 0.957 194 L CA -0.369 54.553 54.840 0.138 0.000 0.836 194 L CB 1.714 43.736 42.059 -0.062 0.000 1.324 194 L HN 0.236 nan 8.230 nan 0.000 0.406 195 C N 6.728 125.852 119.300 -0.294 0.000 2.369 195 C HA 0.817 5.283 4.460 0.010 0.000 0.322 195 C C -0.185 174.651 174.990 -0.258 0.000 1.258 195 C CA -0.781 57.927 59.018 -0.516 0.000 1.487 195 C CB -0.064 27.137 27.740 -0.898 0.000 2.165 195 C HN 0.839 nan 8.230 nan 0.000 0.483 196 I N 4.282 124.696 120.570 -0.260 0.000 2.648 196 I HA 1.006 5.182 4.170 0.010 0.000 0.304 196 I C 0.106 176.142 176.117 -0.136 0.000 1.009 196 I CA -0.238 60.968 61.300 -0.157 0.000 1.114 196 I CB 1.970 39.862 38.000 -0.180 0.000 1.293 196 I HN 0.781 nan 8.210 nan 0.000 0.449 197 G N 2.319 111.082 108.800 -0.061 0.000 2.645 197 G HA2 0.577 4.543 3.960 0.010 0.000 0.292 197 G HA3 0.577 4.543 3.960 0.010 0.000 0.292 197 G C -0.617 174.270 174.900 -0.021 0.000 1.415 197 G CA -0.472 44.585 45.100 -0.071 0.000 0.785 197 G HN 0.984 nan 8.290 nan 0.000 0.483 198 G N -0.800 107.988 108.800 -0.020 0.000 2.699 198 G HA2 0.409 4.375 3.960 0.010 0.000 0.246 198 G HA3 0.409 4.375 3.960 0.010 0.000 0.246 198 G C 1.493 176.406 174.900 0.022 0.000 1.219 198 G CA 0.942 46.043 45.100 0.002 0.000 0.866 198 G HN 1.555 nan 8.290 nan 0.000 0.572 199 S N -0.701 114.989 115.700 -0.015 0.000 2.442 199 S HA -0.152 4.324 4.470 0.010 0.000 0.236 199 S C 1.349 175.940 174.600 -0.015 0.000 1.007 199 S CA 1.566 59.743 58.200 -0.040 0.000 0.965 199 S CB -0.119 63.015 63.200 -0.109 0.000 0.773 199 S HN 0.673 nan 8.310 nan 0.000 0.504 200 D N 0.045 120.473 120.400 0.047 0.000 2.325 200 D HA 0.081 4.726 4.640 0.010 0.000 0.225 200 D C 1.263 177.748 176.300 0.309 0.000 1.096 200 D CA -0.011 54.105 54.000 0.194 0.000 0.844 200 D CB -0.270 40.683 40.800 0.255 0.000 0.925 200 D HN 0.294 nan 8.370 nan 0.000 0.513 201 Q N -0.751 119.187 119.800 0.230 0.000 2.282 201 Q HA 0.049 4.394 4.340 0.010 0.000 0.206 201 Q C 1.270 177.430 176.000 0.267 0.000 0.878 201 Q CA -0.303 55.629 55.803 0.215 0.000 0.944 201 Q CB -0.052 28.762 28.738 0.126 0.000 1.100 201 Q HN 0.513 nan 8.270 nan 0.000 0.509 202 W N 1.496 122.872 121.300 0.127 0.000 2.302 202 W HA -0.246 4.418 4.660 0.007 0.000 0.320 202 W C 1.607 178.198 176.519 0.120 0.000 1.241 202 W CA 2.062 59.475 57.345 0.114 0.000 1.264 202 W CB -0.366 29.163 29.460 0.115 0.000 1.154 202 W HN 0.240 nan 8.180 nan 0.000 0.483 203 G N 0.071 109.002 108.800 0.219 0.000 2.422 203 G HA2 -0.336 3.630 3.960 0.010 0.000 0.218 203 G HA3 -0.336 3.630 3.960 0.010 0.000 0.218 203 G C 1.286 176.200 174.900 0.024 0.000 1.146 203 G CA 1.279 46.420 45.100 0.068 0.000 0.769 203 G HN 0.444 nan 8.290 nan 0.000 0.547 204 N N 0.008 118.759 118.700 0.085 0.000 2.142 204 N HA -0.019 4.727 4.740 0.010 0.000 0.186 204 N C 2.170 177.727 175.510 0.078 0.000 1.023 204 N CA 0.701 53.819 53.050 0.113 0.000 0.852 204 N CB -0.114 38.475 38.487 0.170 0.000 0.998 204 N HN 0.290 nan 8.380 nan 0.000 0.424 205 I N 0.793 121.373 120.570 0.016 0.000 2.202 205 I HA -0.234 3.942 4.170 0.010 0.000 0.242 205 I C 2.587 178.655 176.117 -0.082 0.000 1.091 205 I CA 1.234 62.534 61.300 0.001 0.000 1.368 205 I CB -0.632 37.331 38.000 -0.061 0.000 1.058 205 I HN 0.334 nan 8.210 nan 0.000 0.410 206 T N -2.651 111.712 114.554 -0.320 0.000 2.915 206 T HA -0.102 4.254 4.350 0.010 0.000 0.269 206 T C 1.931 176.519 174.700 -0.187 0.000 1.071 206 T CA 1.445 63.328 62.100 -0.361 0.000 1.132 206 T CB -0.367 68.180 68.868 -0.534 0.000 0.878 206 T HN 0.149 nan 8.240 nan 0.000 0.479 207 S N 1.180 116.835 115.700 -0.074 0.000 2.402 207 S HA 0.123 4.599 4.470 0.010 0.000 0.229 207 S C 2.349 176.951 174.600 0.003 0.000 1.021 207 S CA 0.889 59.087 58.200 -0.003 0.000 0.974 207 S CB -0.845 62.474 63.200 0.198 0.000 0.800 207 S HN 0.779 nan 8.310 nan 0.000 0.484 208 G N 1.414 110.254 108.800 0.067 0.000 2.403 208 G HA2 -0.070 3.896 3.960 0.010 0.000 0.216 208 G HA3 -0.070 3.896 3.960 0.010 0.000 0.216 208 G C 1.322 176.045 174.900 -0.296 0.000 1.154 208 G CA 0.344 45.496 45.100 0.086 0.000 0.784 208 G HN 0.467 nan 8.290 nan 0.000 0.538 209 I N 1.138 121.500 120.570 -0.345 0.000 2.179 209 I HA -0.136 4.040 4.170 0.010 0.000 0.242 209 I C 2.203 178.078 176.117 -0.403 0.000 1.088 209 I CA 1.230 62.220 61.300 -0.517 0.000 1.357 209 I CB -0.126 37.652 38.000 -0.371 0.000 1.051 209 I HN 0.060 nan 8.210 nan 0.000 0.409 210 D N 0.569 120.783 120.400 -0.310 0.000 2.117 210 D HA -0.152 4.494 4.640 0.010 0.000 0.198 210 D C 2.014 178.116 176.300 -0.330 0.000 0.982 210 D CA 1.034 54.855 54.000 -0.298 0.000 0.828 210 D CB -0.309 40.323 40.800 -0.280 0.000 0.967 210 D HN 0.176 nan 8.370 nan 0.000 0.464 211 L N 0.844 121.878 121.223 -0.316 0.000 2.141 211 L HA -0.072 4.274 4.340 0.010 0.000 0.209 211 L C 2.072 178.744 176.870 -0.330 0.000 1.094 211 L CA 1.546 56.201 54.840 -0.308 0.000 0.763 211 L CB -0.735 41.259 42.059 -0.108 0.000 0.908 211 L HN -0.083 nan 8.230 nan 0.000 0.437 212 T N -0.595 113.760 114.554 -0.332 0.000 2.867 212 T HA -0.183 4.173 4.350 0.010 0.000 0.268 212 T C 1.977 176.498 174.700 -0.298 0.000 1.057 212 T CA 1.469 63.379 62.100 -0.317 0.000 1.136 212 T CB -0.192 68.415 68.868 -0.435 0.000 0.874 212 T HN 0.365 nan 8.240 nan 0.000 0.466 213 R N 0.984 121.296 120.500 -0.312 0.000 2.066 213 R HA 0.011 4.357 4.340 0.010 0.000 0.232 213 R C 2.508 178.652 176.300 -0.260 0.000 1.131 213 R CA 1.128 57.074 56.100 -0.258 0.000 0.955 213 R CB -0.054 30.098 30.300 -0.247 0.000 0.851 213 R HN 0.281 nan 8.270 nan 0.000 0.432 214 R N 0.157 120.464 120.500 -0.322 0.000 2.096 214 R HA -0.078 4.268 4.340 0.010 0.000 0.235 214 R C 2.335 178.374 176.300 -0.436 0.000 1.127 214 R CA 1.405 57.284 56.100 -0.368 0.000 0.968 214 R CB -0.195 29.813 30.300 -0.487 0.000 0.861 214 R HN 0.301 nan 8.270 nan 0.000 0.440 215 L N -0.954 119.954 121.223 -0.524 0.000 2.168 215 L HA -0.036 4.310 4.340 0.010 0.000 0.203 215 L C 1.574 178.116 176.870 -0.547 0.000 1.078 215 L CA 0.867 55.337 54.840 -0.616 0.000 0.780 215 L CB -0.095 41.449 42.059 -0.859 0.000 0.939 215 L HN 0.294 nan 8.230 nan 0.000 0.451 216 H N -0.943 118.027 119.070 -0.167 0.000 2.893 216 H HA 0.187 4.749 4.556 0.010 0.000 0.270 216 H C 0.123 175.372 175.328 -0.131 0.000 1.095 216 H CA -0.122 55.843 56.048 -0.138 0.000 1.186 216 H CB 0.690 30.364 29.762 -0.147 0.000 1.562 216 H HN 0.124 nan 8.280 nan 0.000 0.536 217 Q N 0.512 120.268 119.800 -0.074 0.000 2.475 217 Q HA -0.228 4.118 4.340 0.010 0.000 0.280 217 Q C -0.878 175.073 176.000 -0.082 0.000 1.234 217 Q CA 0.560 56.311 55.803 -0.086 0.000 0.873 217 Q CB -2.410 26.290 28.738 -0.063 0.000 1.256 217 Q HN 0.588 nan 8.270 nan 0.000 0.475 218 N N 0.299 118.940 118.700 -0.097 0.000 2.362 218 N HA 0.318 5.064 4.740 0.010 0.000 0.298 218 N C -0.785 174.611 175.510 -0.191 0.000 1.048 218 N CA -0.828 52.154 53.050 -0.112 0.000 0.858 218 N CB 1.241 39.674 38.487 -0.090 0.000 1.218 218 N HN 0.157 nan 8.380 nan 0.000 0.488 219 Q N 2.662 122.343 119.800 -0.198 0.000 2.294 219 Q HA 0.351 4.697 4.340 0.010 0.000 0.257 219 Q C -0.716 175.020 176.000 -0.440 0.000 0.955 219 Q CA -0.564 55.041 55.803 -0.330 0.000 0.936 219 Q CB 0.663 29.224 28.738 -0.294 0.000 1.188 219 Q HN 0.522 nan 8.270 nan 0.000 0.420 220 V N 0.846 120.409 119.914 -0.586 0.000 3.158 220 V HA 0.751 4.877 4.120 0.010 0.000 0.315 220 V C -1.009 174.675 176.094 -0.684 0.000 1.148 220 V CA -0.923 61.078 62.300 -0.497 0.000 1.042 220 V CB 1.538 33.077 31.823 -0.473 0.000 1.101 220 V HN 0.676 nan 8.190 nan 0.000 0.448 221 F N -0.529 119.465 119.950 0.073 0.000 2.631 221 F HA 0.978 5.511 4.527 0.010 0.000 0.328 221 F C 0.691 176.592 175.800 0.170 0.000 1.067 221 F CA -0.202 57.850 58.000 0.086 0.000 0.969 221 F CB 2.289 41.328 39.000 0.064 0.000 1.332 221 F HN 0.968 nan 8.300 nan 0.000 0.490 222 G N 0.569 109.549 108.800 0.301 0.000 2.659 222 G HA2 0.684 4.650 3.960 0.010 0.000 0.296 222 G HA3 0.684 4.650 3.960 0.010 0.000 0.296 222 G C -2.467 172.579 174.900 0.245 0.000 1.369 222 G CA -0.762 44.447 45.100 0.180 0.000 0.937 222 G HN 0.790 nan 8.290 nan 0.000 0.485 223 L N 0.963 122.308 121.223 0.203 0.000 2.513 223 L HA 0.819 5.165 4.340 0.010 0.000 0.261 223 L C -0.343 176.647 176.870 0.200 0.000 0.945 223 L CA -0.609 54.381 54.840 0.249 0.000 0.848 223 L CB 2.557 44.716 42.059 0.168 0.000 1.334 223 L HN 0.838 nan 8.230 nan 0.000 0.407 224 T N 1.235 115.919 114.554 0.217 0.000 2.885 224 T HA 0.702 5.058 4.350 0.010 0.000 0.285 224 T C -0.096 174.624 174.700 0.033 0.000 1.019 224 T CA -0.551 61.625 62.100 0.127 0.000 1.010 224 T CB 1.709 70.680 68.868 0.171 0.000 1.022 224 T HN 0.610 nan 8.240 nan 0.000 0.466 225 V N -0.570 119.332 119.914 -0.020 0.000 2.997 225 V HA 0.778 4.904 4.120 0.010 0.000 0.311 225 V C -2.479 173.528 176.094 -0.144 0.000 1.066 225 V CA -2.583 59.658 62.300 -0.099 0.000 1.039 225 V CB 0.642 32.380 31.823 -0.142 0.000 1.081 225 V HN 0.893 nan 8.190 nan 0.000 0.467 226 P HA 0.255 nan 4.420 nan 0.000 0.276 226 P C -0.569 176.582 177.300 -0.250 0.000 1.244 226 P CA -0.555 62.409 63.100 -0.226 0.000 0.801 226 P CB 1.219 32.776 31.700 -0.238 0.000 1.006 227 L N 2.593 123.712 121.223 -0.174 0.000 2.462 227 L HA 0.138 4.483 4.340 0.010 0.000 0.272 227 L C -0.100 176.684 176.870 -0.145 0.000 1.166 227 L CA 0.140 54.902 54.840 -0.130 0.000 0.880 227 L CB -0.595 41.407 42.059 -0.095 0.000 1.142 227 L HN 0.140 nan 8.230 nan 0.000 0.473 228 I N 5.055 125.535 120.570 -0.150 0.000 2.396 228 I HA 0.211 4.387 4.170 0.010 0.000 0.289 228 I C 0.670 176.834 176.117 0.078 0.000 1.056 228 I CA 0.030 61.228 61.300 -0.170 0.000 1.365 228 I CB 0.238 37.973 38.000 -0.442 0.000 1.407 228 I HN 0.788 nan 8.210 nan 0.000 0.509 229 T N 4.137 118.808 114.554 0.195 0.000 2.940 229 T HA 0.645 5.001 4.350 0.010 0.000 0.288 229 T C -0.227 174.691 174.700 0.364 0.000 1.033 229 T CA -0.995 61.250 62.100 0.241 0.000 1.033 229 T CB 2.373 71.332 68.868 0.153 0.000 1.079 229 T HN 0.433 nan 8.240 nan 0.000 0.496 230 K N 0.338 120.909 120.400 0.285 0.000 2.259 230 K HA 0.676 5.002 4.320 0.010 0.000 0.252 230 K C 1.203 177.866 176.600 0.104 0.000 0.936 230 K CA -0.839 55.587 56.287 0.232 0.000 0.810 230 K CB 1.803 34.450 32.500 0.246 0.000 1.143 230 K HN 0.673 nan 8.250 nan 0.000 0.427 231 A N 1.887 124.726 122.820 0.032 0.000 1.948 231 A HA -0.222 4.104 4.320 0.010 0.000 0.220 231 A C 1.397 178.991 177.584 0.017 0.000 1.177 231 A CA 2.324 54.367 52.037 0.009 0.000 0.636 231 A CB -0.615 18.368 19.000 -0.029 0.000 0.815 231 A HN 0.922 nan 8.150 nan 0.000 0.449 232 D N -1.844 118.567 120.400 0.018 0.000 2.352 232 D HA 0.249 4.895 4.640 0.010 0.000 0.232 232 D C 1.192 177.508 176.300 0.028 0.000 1.055 232 D CA 1.003 55.013 54.000 0.016 0.000 0.891 232 D CB -0.820 39.983 40.800 0.006 0.000 0.897 232 D HN 0.839 nan 8.370 nan 0.000 0.529 233 G N -0.000 108.826 108.800 0.044 0.000 2.184 233 G HA2 -0.318 3.648 3.960 0.010 0.000 0.264 233 G HA3 -0.318 3.648 3.960 0.010 0.000 0.264 233 G C 0.595 175.526 174.900 0.052 0.000 0.975 233 G CA 0.943 46.071 45.100 0.047 0.000 0.642 233 G HN 0.830 nan 8.290 nan 0.000 0.536 234 T N -1.908 112.680 114.554 0.057 0.000 2.816 234 T HA 0.546 4.902 4.350 0.010 0.000 0.282 234 T C 0.363 175.112 174.700 0.082 0.000 0.993 234 T CA 0.139 62.270 62.100 0.051 0.000 0.994 234 T CB 1.812 70.699 68.868 0.032 0.000 1.025 234 T HN 0.432 nan 8.240 nan 0.000 0.529 235 K N 0.904 121.336 120.400 0.053 0.000 2.379 235 K HA 0.218 4.544 4.320 0.010 0.000 0.284 235 K C -0.404 176.242 176.600 0.077 0.000 1.044 235 K CA -0.646 55.678 56.287 0.062 0.000 0.974 235 K CB 0.052 32.553 32.500 0.002 0.000 0.962 235 K HN 0.572 nan 8.250 nan 0.000 0.474 236 F N 3.542 123.519 119.950 0.045 0.000 2.529 236 F HA 0.253 4.785 4.527 0.009 0.000 0.365 236 F C 1.212 176.990 175.800 -0.037 0.000 1.102 236 F CA 1.337 59.376 58.000 0.065 0.000 1.271 236 F CB 0.603 39.664 39.000 0.101 0.000 1.120 236 F HN 0.858 nan 8.300 nan 0.000 0.579 237 G N 4.056 112.092 108.800 -1.274 0.000 2.179 237 G HA2 -0.318 3.648 3.960 0.010 0.000 0.260 237 G HA3 -0.318 3.648 3.960 0.010 0.000 0.260 237 G C 0.129 174.619 174.900 -0.684 0.000 0.977 237 G CA 0.262 44.641 45.100 -1.201 0.000 0.641 237 G HN 0.860 nan 8.290 nan 0.000 0.533 238 K N 1.065 121.215 120.400 -0.416 0.000 2.235 238 K HA 0.634 4.960 4.320 0.010 0.000 0.266 238 K C 0.412 176.898 176.600 -0.190 0.000 0.980 238 K CA 0.136 56.249 56.287 -0.291 0.000 0.849 238 K CB 1.049 33.436 32.500 -0.188 0.000 1.098 238 K HN 0.338 nan 8.250 nan 0.000 0.445 239 T N -0.295 114.152 114.554 -0.180 0.000 2.888 239 T HA 0.263 4.619 4.350 0.010 0.000 0.288 239 T C 0.843 175.498 174.700 -0.076 0.000 1.063 239 T CA -0.738 61.303 62.100 -0.098 0.000 1.010 239 T CB 1.401 70.222 68.868 -0.079 0.000 1.214 239 T HN 0.631 nan 8.240 nan 0.000 0.533 240 E N 0.500 120.674 120.200 -0.043 0.000 2.118 240 E HA -0.051 4.305 4.350 0.010 0.000 0.195 240 E C 1.943 178.528 176.600 -0.024 0.000 0.992 240 E CA 1.256 57.639 56.400 -0.028 0.000 0.804 240 E CB -0.506 29.186 29.700 -0.014 0.000 0.741 240 E HN 0.862 nan 8.360 nan 0.000 0.458 241 G N -0.039 108.748 108.800 -0.022 0.000 3.026 241 G HA2 0.307 4.273 3.960 0.010 0.000 0.208 241 G HA3 0.307 4.273 3.960 0.010 0.000 0.208 241 G C 0.605 175.496 174.900 -0.015 0.000 1.169 241 G CA 0.310 45.408 45.100 -0.004 0.000 0.788 241 G HN 0.481 nan 8.290 nan 0.000 0.533 242 G N -0.716 108.041 108.800 -0.072 0.000 2.418 242 G HA2 0.357 4.323 3.960 0.010 0.000 0.206 242 G HA3 0.357 4.323 3.960 0.010 0.000 0.206 242 G C 0.302 175.026 174.900 -0.293 0.000 1.202 242 G CA -0.197 44.827 45.100 -0.126 0.000 1.061 242 G HN 1.239 nan 8.290 nan 0.000 0.563 243 A N -1.039 121.492 122.820 -0.482 0.000 2.296 243 A HA 0.657 4.983 4.320 0.010 0.000 0.264 243 A C 0.417 177.506 177.584 -0.825 0.000 1.097 243 A CA 0.544 52.037 52.037 -0.906 0.000 0.811 243 A CB 0.840 18.861 19.000 -1.632 0.000 1.072 243 A HN 1.781 nan 8.150 nan 0.000 0.495 244 V N 1.115 120.543 119.914 -0.811 0.000 2.294 244 V HA 0.176 4.302 4.120 0.010 0.000 0.272 244 V C -0.704 175.208 176.094 -0.303 0.000 1.027 244 V CA -0.321 61.675 62.300 -0.507 0.000 0.823 244 V CB -0.354 31.006 31.823 -0.771 0.000 1.030 244 V HN 0.804 nan 8.190 nan 0.000 0.457 245 W N 3.980 125.309 121.300 0.049 0.000 2.161 245 W HA 0.400 5.066 4.660 0.010 0.000 0.344 245 W C 1.224 177.819 176.519 0.127 0.000 1.262 245 W CA -0.658 56.748 57.345 0.102 0.000 1.270 245 W CB 0.593 30.085 29.460 0.055 0.000 1.126 245 W HN 0.402 nan 8.180 nan 0.000 0.598 246 L N 0.987 122.428 121.223 0.363 0.000 2.509 246 L HA 0.023 4.369 4.340 0.010 0.000 0.222 246 L C 0.653 177.638 176.870 0.192 0.000 1.123 246 L CA 0.294 55.233 54.840 0.165 0.000 0.856 246 L CB -0.509 41.632 42.059 0.137 0.000 0.985 246 L HN 0.385 nan 8.230 nan 0.000 0.456 247 D N 1.874 122.413 120.400 0.232 0.000 2.325 247 D HA 0.077 4.723 4.640 0.010 0.000 0.251 247 D C -1.457 174.937 176.300 0.158 0.000 1.196 247 D CA -2.171 51.915 54.000 0.144 0.000 0.866 247 D CB 1.643 42.460 40.800 0.028 0.000 1.101 247 D HN -0.070 nan 8.370 nan 0.000 0.476 248 P HA -0.123 nan 4.420 nan 0.000 0.225 248 P C 0.658 177.950 177.300 -0.014 0.000 1.148 248 P CA 0.876 63.964 63.100 -0.019 0.000 0.779 248 P CB 0.405 32.028 31.700 -0.129 0.000 0.780 249 K N -0.023 120.373 120.400 -0.006 0.000 2.366 249 K HA 0.005 4.331 4.320 0.010 0.000 0.198 249 K C 2.033 178.613 176.600 -0.033 0.000 1.044 249 K CA 0.819 57.090 56.287 -0.026 0.000 0.973 249 K CB 0.065 32.540 32.500 -0.041 0.000 0.767 249 K HN 0.200 nan 8.250 nan 0.000 0.475 250 K N -0.136 120.248 120.400 -0.027 0.000 2.214 250 K HA 0.062 4.388 4.320 0.010 0.000 0.201 250 K C 0.185 176.855 176.600 0.117 0.000 1.049 250 K CA 0.746 57.001 56.287 -0.053 0.000 0.978 250 K CB 0.767 33.098 32.500 -0.282 0.000 0.842 250 K HN -0.140 nan 8.250 nan 0.000 0.474 251 T N 1.700 116.367 114.554 0.188 0.000 2.930 251 T HA 0.134 4.490 4.350 0.010 0.000 0.313 251 T C -0.614 174.179 174.700 0.155 0.000 1.019 251 T CA -0.685 61.553 62.100 0.231 0.000 1.004 251 T CB 1.521 70.591 68.868 0.336 0.000 0.987 251 T HN 0.193 nan 8.240 nan 0.000 0.456 252 S N 3.680 119.451 115.700 0.118 0.000 2.576 252 S HA 0.167 4.643 4.470 0.010 0.000 0.272 252 S C -1.728 172.903 174.600 0.052 0.000 1.352 252 S CA -0.770 57.461 58.200 0.052 0.000 1.021 252 S CB 0.568 63.823 63.200 0.092 0.000 0.887 252 S HN 0.274 nan 8.310 nan 0.000 0.542 253 P HA -0.079 nan 4.420 nan 0.000 0.218 253 P C 1.068 178.518 177.300 0.250 0.000 1.148 253 P CA 0.970 64.023 63.100 -0.078 0.000 0.822 253 P CB -0.135 31.465 31.700 -0.166 0.000 0.784 254 Y N 1.096 121.462 120.300 0.111 0.000 2.163 254 Y HA -0.179 4.377 4.550 0.010 0.000 0.288 254 Y C 2.382 178.421 175.900 0.231 0.000 1.136 254 Y CA 1.738 59.925 58.100 0.145 0.000 1.147 254 Y CB -0.384 38.117 38.460 0.067 0.000 0.987 254 Y HN -0.229 nan 8.280 nan 0.000 0.509 255 K N -0.803 119.842 120.400 0.409 0.000 2.097 255 K HA -0.209 4.117 4.320 0.010 0.000 0.205 255 K C 2.073 178.860 176.600 0.312 0.000 1.050 255 K CA 1.455 57.938 56.287 0.328 0.000 0.938 255 K CB -0.533 32.129 32.500 0.271 0.000 0.718 255 K HN 0.357 nan 8.250 nan 0.000 0.442 256 F N 0.368 120.453 119.950 0.225 0.000 2.134 256 F HA -0.216 4.317 4.527 0.010 0.000 0.299 256 F C 2.049 178.089 175.800 0.400 0.000 1.097 256 F CA 1.489 59.662 58.000 0.289 0.000 1.264 256 F CB -0.447 38.796 39.000 0.405 0.000 1.001 256 F HN 0.097 nan 8.300 nan 0.000 0.479 257 Y N 0.869 121.380 120.300 0.353 0.000 2.224 257 Y HA -0.238 4.318 4.550 0.010 0.000 0.289 257 Y C 2.469 178.418 175.900 0.081 0.000 1.146 257 Y CA 1.806 60.043 58.100 0.228 0.000 1.182 257 Y CB -0.463 38.054 38.460 0.095 0.000 0.983 257 Y HN 0.070 nan 8.280 nan 0.000 0.524 258 Q N -0.535 119.362 119.800 0.162 0.000 2.124 258 Q HA -0.227 4.118 4.340 0.010 0.000 0.202 258 Q C 2.247 178.218 176.000 -0.047 0.000 0.977 258 Q CA 1.821 57.652 55.803 0.046 0.000 0.850 258 Q CB -0.975 27.801 28.738 0.063 0.000 0.901 258 Q HN 0.649 nan 8.270 nan 0.000 0.429 259 F N -0.355 119.472 119.950 -0.206 0.000 2.095 259 F HA -0.233 4.299 4.527 0.009 0.000 0.298 259 F C 1.688 177.211 175.800 -0.462 0.000 1.104 259 F CA 1.514 59.267 58.000 -0.412 0.000 1.232 259 F CB -0.382 38.210 39.000 -0.679 0.000 0.987 259 F HN 0.035 nan 8.300 nan 0.000 0.475 260 W N 0.086 121.191 121.300 -0.325 0.000 2.418 260 W HA -0.119 4.546 4.660 0.010 0.000 0.292 260 W C 2.298 178.592 176.519 -0.375 0.000 1.213 260 W CA 0.201 57.316 57.345 -0.385 0.000 1.283 260 W CB -0.351 28.923 29.460 -0.310 0.000 1.119 260 W HN -0.046 nan 8.180 nan 0.000 0.542 261 I N 0.861 121.338 120.570 -0.155 0.000 2.335 261 I HA -0.292 3.884 4.170 0.010 0.000 0.251 261 I C 1.799 177.838 176.117 -0.131 0.000 1.129 261 I CA 1.574 62.795 61.300 -0.132 0.000 1.402 261 I CB -1.393 36.557 38.000 -0.084 0.000 1.069 261 I HN 0.120 nan 8.210 nan 0.000 0.424 262 N N 0.453 119.024 118.700 -0.215 0.000 2.521 262 N HA -0.073 4.673 4.740 0.010 0.000 0.188 262 N C 0.189 175.546 175.510 -0.255 0.000 1.146 262 N CA 0.211 53.124 53.050 -0.227 0.000 0.893 262 N CB -0.052 38.270 38.487 -0.274 0.000 0.975 262 N HN 0.147 nan 8.380 nan 0.000 0.451 263 T N 0.904 115.306 114.554 -0.253 0.000 2.934 263 T HA 0.201 4.557 4.350 0.010 0.000 0.306 263 T C 0.292 174.879 174.700 -0.188 0.000 1.042 263 T CA 0.065 62.044 62.100 -0.201 0.000 1.145 263 T CB 0.636 69.466 68.868 -0.064 0.000 0.982 263 T HN 0.327 nan 8.240 nan 0.000 0.544 264 A N 2.993 125.696 122.820 -0.195 0.000 2.462 264 A HA 0.184 4.510 4.320 0.010 0.000 0.243 264 A C 1.398 178.862 177.584 -0.199 0.000 1.076 264 A CA -0.653 51.282 52.037 -0.169 0.000 0.773 264 A CB 0.127 19.040 19.000 -0.144 0.000 1.010 264 A HN 0.858 nan 8.150 nan 0.000 0.493 265 D N 2.062 122.383 120.400 -0.133 0.000 2.158 265 D HA -0.165 4.481 4.640 0.010 0.000 0.197 265 D C 2.104 178.357 176.300 -0.079 0.000 0.995 265 D CA 2.000 55.941 54.000 -0.098 0.000 0.846 265 D CB -0.240 40.549 40.800 -0.018 0.000 0.941 265 D HN 0.679 nan 8.370 nan 0.000 0.456 266 A N 0.565 123.329 122.820 -0.094 0.000 2.067 266 A HA -0.144 4.182 4.320 0.010 0.000 0.219 266 A C 1.568 179.047 177.584 -0.175 0.000 1.158 266 A CA 1.408 53.394 52.037 -0.084 0.000 0.661 266 A CB 0.005 18.960 19.000 -0.075 0.000 0.801 266 A HN 0.065 nan 8.150 nan 0.000 0.452 267 D N -1.381 118.810 120.400 -0.348 0.000 2.380 267 D HA 0.030 4.676 4.640 0.010 0.000 0.212 267 D C 1.852 177.658 176.300 -0.822 0.000 1.021 267 D CA 0.610 54.182 54.000 -0.714 0.000 0.884 267 D CB -0.223 39.897 40.800 -1.132 0.000 1.001 267 D HN 0.152 nan 8.370 nan 0.000 0.506 268 V N 0.886 120.447 119.914 -0.588 0.000 2.380 268 V HA -0.305 3.821 4.120 0.010 0.000 0.251 268 V C 1.780 177.559 176.094 -0.525 0.000 1.063 268 V CA 1.805 63.780 62.300 -0.542 0.000 1.055 268 V CB -0.435 31.014 31.823 -0.623 0.000 0.657 268 V HN 0.137 nan 8.190 nan 0.000 0.455 269 Y N 0.170 120.365 120.300 -0.176 0.000 2.337 269 Y HA -0.003 4.553 4.550 0.010 0.000 0.293 269 Y C 2.658 178.445 175.900 -0.189 0.000 1.123 269 Y CA 1.273 59.284 58.100 -0.149 0.000 1.201 269 Y CB -0.432 37.945 38.460 -0.138 0.000 1.011 269 Y HN 0.146 nan 8.280 nan 0.000 0.545 270 R N -0.947 119.459 120.500 -0.156 0.000 2.075 270 R HA -0.109 4.237 4.340 0.010 0.000 0.232 270 R C 1.813 177.853 176.300 -0.434 0.000 1.126 270 R CA 1.254 57.129 56.100 -0.375 0.000 0.963 270 R CB -0.487 29.601 30.300 -0.352 0.000 0.858 270 R HN 0.261 nan 8.270 nan 0.000 0.435 271 F N 1.224 121.000 119.950 -0.291 0.000 2.234 271 F HA -0.081 4.451 4.527 0.009 0.000 0.299 271 F C 2.204 178.032 175.800 0.046 0.000 1.087 271 F CA 0.658 58.690 58.000 0.055 0.000 1.340 271 F CB -0.813 38.348 39.000 0.268 0.000 1.031 271 F HN -0.038 nan 8.300 nan 0.000 0.500 272 L N -0.335 120.937 121.223 0.082 0.000 2.083 272 L HA -0.242 4.104 4.340 0.010 0.000 0.209 272 L C 2.355 179.201 176.870 -0.039 0.000 1.083 272 L CA 1.408 56.250 54.840 0.002 0.000 0.752 272 L CB -0.524 41.511 42.059 -0.040 0.000 0.899 272 L HN 0.062 nan 8.230 nan 0.000 0.433 273 K N -0.456 119.867 120.400 -0.129 0.000 2.057 273 K HA -0.102 4.224 4.320 0.010 0.000 0.206 273 K C 2.014 178.558 176.600 -0.094 0.000 1.050 273 K CA 1.345 57.541 56.287 -0.152 0.000 0.935 273 K CB -0.170 32.199 32.500 -0.219 0.000 0.715 273 K HN 0.200 nan 8.250 nan 0.000 0.439 274 F N -0.714 119.128 119.950 -0.180 0.000 2.163 274 F HA -0.081 4.452 4.527 0.010 0.000 0.297 274 F C 1.473 176.888 175.800 -0.642 0.000 1.094 274 F CA 0.384 58.094 58.000 -0.483 0.000 1.290 274 F CB 0.040 38.550 39.000 -0.817 0.000 1.017 274 F HN -0.052 nan 8.300 nan 0.000 0.483 275 F N -0.137 119.828 119.950 0.025 0.000 2.678 275 F HA 0.133 4.666 4.527 0.010 0.000 0.305 275 F C 0.984 176.705 175.800 -0.130 0.000 1.090 275 F CA -0.105 57.847 58.000 -0.080 0.000 1.272 275 F CB -0.147 38.742 39.000 -0.185 0.000 1.060 275 F HN -0.229 nan 8.300 nan 0.000 0.576 276 T N -4.296 110.235 114.554 -0.037 0.000 2.888 276 T HA 0.419 4.775 4.350 0.010 0.000 0.288 276 T C -0.124 174.457 174.700 -0.198 0.000 1.063 276 T CA -0.456 61.639 62.100 -0.008 0.000 1.010 276 T CB 1.183 70.069 68.868 0.030 0.000 1.214 276 T HN -0.073 nan 8.240 nan 0.000 0.533 277 F N 0.183 120.154 119.950 0.035 0.000 2.647 277 F HA 0.454 4.988 4.527 0.010 0.000 0.300 277 F C 0.996 176.804 175.800 0.015 0.000 1.106 277 F CA -0.815 57.201 58.000 0.027 0.000 1.313 277 F CB 0.019 39.039 39.000 0.034 0.000 1.007 277 F HN 0.223 nan 8.300 nan 0.000 0.536 278 M N 0.676 120.341 119.600 0.109 0.000 2.248 278 M HA 0.082 4.568 4.480 0.010 0.000 0.337 278 M C 0.923 177.245 176.300 0.036 0.000 1.121 278 M CA -0.078 55.262 55.300 0.067 0.000 1.155 278 M CB 0.631 33.253 32.600 0.035 0.000 1.514 278 M HN 0.199 nan 8.290 nan 0.000 0.452 279 S N 2.437 118.157 115.700 0.033 0.000 2.593 279 S HA 0.179 4.655 4.470 0.010 0.000 0.269 279 S C 1.167 175.766 174.600 -0.002 0.000 1.334 279 S CA -0.894 57.315 58.200 0.015 0.000 1.015 279 S CB 0.702 63.912 63.200 0.016 0.000 0.912 279 S HN 0.602 nan 8.310 nan 0.000 0.541 280 I N 1.429 121.991 120.570 -0.013 0.000 2.264 280 I HA -0.136 4.040 4.170 0.010 0.000 0.248 280 I C 2.343 178.450 176.117 -0.018 0.000 1.111 280 I CA 1.487 62.775 61.300 -0.021 0.000 1.382 280 I CB -1.737 36.248 38.000 -0.026 0.000 1.060 280 I HN 0.728 nan 8.210 nan 0.000 0.418 281 E N 0.562 120.754 120.200 -0.013 0.000 2.051 281 E HA -0.238 4.118 4.350 0.010 0.000 0.192 281 E C 2.135 178.729 176.600 -0.010 0.000 0.991 281 E CA 1.276 57.668 56.400 -0.013 0.000 0.799 281 E CB -0.241 29.454 29.700 -0.009 0.000 0.748 281 E HN 0.501 nan 8.360 nan 0.000 0.449 282 E N 0.272 120.471 120.200 -0.002 0.000 2.106 282 E HA -0.156 4.200 4.350 0.010 0.000 0.192 282 E C 1.918 178.521 176.600 0.005 0.000 0.984 282 E CA 0.868 57.270 56.400 0.003 0.000 0.806 282 E CB -0.043 29.664 29.700 0.012 0.000 0.750 282 E HN 0.245 nan 8.360 nan 0.000 0.458 283 I N 1.257 121.831 120.570 0.006 0.000 2.252 283 I HA -0.243 3.933 4.170 0.010 0.000 0.245 283 I C 2.030 178.154 176.117 0.012 0.000 1.102 283 I CA 0.656 61.970 61.300 0.024 0.000 1.385 283 I CB -0.330 37.679 38.000 0.016 0.000 1.064 283 I HN 0.129 nan 8.210 nan 0.000 0.414 284 N N 1.264 119.950 118.700 -0.022 0.000 2.166 284 N HA -0.133 4.613 4.740 0.010 0.000 0.186 284 N C 1.868 177.337 175.510 -0.069 0.000 1.019 284 N CA 1.612 54.627 53.050 -0.058 0.000 0.856 284 N CB -0.353 38.102 38.487 -0.054 0.000 0.993 284 N HN 0.358 nan 8.380 nan 0.000 0.426 285 A N 0.579 123.375 122.820 -0.040 0.000 1.969 285 A HA -0.036 4.290 4.320 0.010 0.000 0.218 285 A C 2.167 179.730 177.584 -0.035 0.000 1.169 285 A CA 0.733 52.747 52.037 -0.038 0.000 0.635 285 A CB -0.500 18.487 19.000 -0.020 0.000 0.810 285 A HN 0.229 nan 8.150 nan 0.000 0.445 286 L N 0.142 121.358 121.223 -0.011 0.000 2.056 286 L HA -0.080 4.266 4.340 0.010 0.000 0.207 286 L C 2.163 179.034 176.870 0.001 0.000 1.078 286 L CA 2.573 57.425 54.840 0.021 0.000 0.749 286 L CB -0.654 41.443 42.059 0.063 0.000 0.901 286 L HN 0.588 nan 8.230 nan 0.000 0.433 287 E N -0.740 119.385 120.200 -0.125 0.000 2.077 287 E HA -0.300 4.056 4.350 0.010 0.000 0.193 287 E C 2.045 178.443 176.600 -0.337 0.000 0.989 287 E CA 1.256 57.324 56.400 -0.553 0.000 0.800 287 E CB -0.015 29.196 29.700 -0.816 0.000 0.746 287 E HN 0.556 nan 8.360 nan 0.000 0.452 288 E N 1.081 121.161 120.200 -0.200 0.000 2.077 288 E HA -0.236 4.120 4.350 0.010 0.000 0.193 288 E C 1.856 178.402 176.600 -0.091 0.000 0.989 288 E CA 1.679 57.998 56.400 -0.135 0.000 0.800 288 E CB -0.171 29.472 29.700 -0.095 0.000 0.746 288 E HN 0.382 nan 8.360 nan 0.000 0.452 289 E N -0.105 120.057 120.200 -0.064 0.000 2.058 289 E HA -0.241 4.115 4.350 0.010 0.000 0.194 289 E C 1.256 177.842 176.600 -0.024 0.000 0.997 289 E CA 1.608 57.989 56.400 -0.032 0.000 0.801 289 E CB -0.151 29.541 29.700 -0.014 0.000 0.746 289 E HN 0.257 nan 8.360 nan 0.000 0.450 290 D N 0.368 120.756 120.400 -0.020 0.000 2.178 290 D HA -0.137 4.509 4.640 0.010 0.000 0.202 290 D C 1.770 178.060 176.300 -0.017 0.000 0.974 290 D CA 0.744 54.751 54.000 0.011 0.000 0.841 290 D CB -0.161 40.699 40.800 0.100 0.000 0.953 290 D HN 0.196 nan 8.370 nan 0.000 0.478 291 K N 0.454 120.814 120.400 -0.067 0.000 2.057 291 K HA -0.067 4.259 4.320 0.010 0.000 0.207 291 K C 0.786 177.362 176.600 -0.041 0.000 1.049 291 K CA 0.923 57.169 56.287 -0.069 0.000 0.931 291 K CB 0.211 32.647 32.500 -0.106 0.000 0.714 291 K HN 0.026 nan 8.250 nan 0.000 0.440 292 N N 0.188 118.867 118.700 -0.036 0.000 2.214 292 N HA -0.017 4.729 4.740 0.010 0.000 0.214 292 N C 0.986 176.490 175.510 -0.011 0.000 1.132 292 N CA 0.338 53.374 53.050 -0.023 0.000 0.856 292 N CB 1.150 39.622 38.487 -0.026 0.000 1.020 292 N HN 0.223 nan 8.380 nan 0.000 0.509 293 S N -0.287 115.410 115.700 -0.004 0.000 2.425 293 S HA 0.109 4.585 4.470 0.010 0.000 0.225 293 S C 1.655 176.261 174.600 0.011 0.000 1.024 293 S CA 0.921 59.125 58.200 0.007 0.000 0.951 293 S CB -0.106 63.103 63.200 0.016 0.000 0.796 293 S HN 0.310 nan 8.310 nan 0.000 0.498 294 G N 1.151 109.956 108.800 0.009 0.000 2.162 294 G HA2 -0.261 3.705 3.960 0.010 0.000 0.260 294 G HA3 -0.261 3.705 3.960 0.010 0.000 0.260 294 G C 0.015 174.926 174.900 0.020 0.000 0.976 294 G CA 0.699 45.805 45.100 0.011 0.000 0.655 294 G HN 0.656 nan 8.290 nan 0.000 0.533 295 K N -0.163 120.254 120.400 0.028 0.000 2.303 295 K HA 0.808 5.134 4.320 0.010 0.000 0.233 295 K C 0.664 177.293 176.600 0.049 0.000 1.046 295 K CA -0.430 55.882 56.287 0.041 0.000 0.895 295 K CB 1.327 33.859 32.500 0.053 0.000 1.220 295 K HN 0.505 nan 8.250 nan 0.000 0.470 296 A N 2.229 125.090 122.820 0.068 0.000 2.445 296 A HA 0.231 4.557 4.320 0.010 0.000 0.242 296 A C -2.071 175.561 177.584 0.080 0.000 1.075 296 A CA -0.871 51.212 52.037 0.077 0.000 0.777 296 A CB -0.665 18.400 19.000 0.108 0.000 1.013 296 A HN 0.422 nan 8.150 nan 0.000 0.493 297 P HA 0.151 nan 4.420 nan 0.000 0.271 297 P C -0.007 177.232 177.300 -0.102 0.000 1.216 297 P CA -0.082 63.022 63.100 0.007 0.000 0.776 297 P CB 0.708 32.415 31.700 0.011 0.000 0.881 298 R N 2.132 122.502 120.500 -0.218 0.000 2.210 298 R HA 0.063 4.409 4.340 0.010 0.000 0.203 298 R C 2.138 177.985 176.300 -0.755 0.000 1.010 298 R CA 0.850 56.536 56.100 -0.691 0.000 1.008 298 R CB -0.500 29.572 30.300 -0.380 0.000 0.923 298 R HN 0.508 nan 8.270 nan 0.000 0.469 299 A N 1.618 124.213 122.820 -0.375 0.000 1.892 299 A HA -0.288 4.038 4.320 0.010 0.000 0.218 299 A C 2.024 179.387 177.584 -0.369 0.000 1.188 299 A CA 1.562 53.384 52.037 -0.358 0.000 0.631 299 A CB -0.350 18.344 19.000 -0.510 0.000 0.822 299 A HN 0.202 nan 8.150 nan 0.000 0.447 300 Q N -1.138 118.469 119.800 -0.323 0.000 2.050 300 Q HA -0.181 4.165 4.340 0.010 0.000 0.202 300 Q C 1.915 177.838 176.000 -0.129 0.000 0.980 300 Q CA 2.253 57.942 55.803 -0.190 0.000 0.840 300 Q CB -0.592 28.086 28.738 -0.101 0.000 0.898 300 Q HN 1.014 nan 8.270 nan 0.000 0.424 301 Y N -2.735 117.515 120.300 -0.082 0.000 2.516 301 Y HA 0.125 4.681 4.550 0.010 0.000 0.291 301 Y C 1.820 177.694 175.900 -0.044 0.000 1.131 301 Y CA 0.071 58.129 58.100 -0.070 0.000 1.281 301 Y CB -0.593 37.891 38.460 0.040 0.000 1.013 301 Y HN -0.158 nan 8.280 nan 0.000 0.554 302 V N 0.779 120.586 119.914 -0.179 0.000 2.379 302 V HA -0.233 3.892 4.120 0.010 0.000 0.245 302 V C 2.414 178.457 176.094 -0.084 0.000 1.044 302 V CA 1.623 63.873 62.300 -0.083 0.000 1.036 302 V CB -0.542 31.194 31.823 -0.145 0.000 0.664 302 V HN 0.486 nan 8.190 nan 0.000 0.453 303 L N 0.985 122.118 121.223 -0.150 0.000 2.017 303 L HA -0.099 4.247 4.340 0.010 0.000 0.208 303 L C 2.452 179.147 176.870 -0.293 0.000 1.073 303 L CA 2.506 57.224 54.840 -0.202 0.000 0.745 303 L CB -0.993 40.966 42.059 -0.166 0.000 0.894 303 L HN 0.224 nan 8.230 nan 0.000 0.432 304 A N -0.827 121.845 122.820 -0.246 0.000 1.902 304 A HA -0.277 4.049 4.320 0.010 0.000 0.217 304 A C 2.344 179.831 177.584 -0.161 0.000 1.181 304 A CA 1.865 53.683 52.037 -0.365 0.000 0.623 304 A CB -0.793 17.702 19.000 -0.842 0.000 0.818 304 A HN 0.657 nan 8.150 nan 0.000 0.443 305 E N -0.740 119.479 120.200 0.032 0.000 2.051 305 E HA -0.237 4.119 4.350 0.010 0.000 0.192 305 E C 2.133 178.814 176.600 0.135 0.000 0.991 305 E CA 1.239 57.782 56.400 0.238 0.000 0.799 305 E CB -0.176 29.668 29.700 0.240 0.000 0.748 305 E HN 0.605 nan 8.360 nan 0.000 0.449 306 Q N 0.217 120.041 119.800 0.039 0.000 2.020 306 Q HA -0.137 4.209 4.340 0.010 0.000 0.202 306 Q C 2.473 178.498 176.000 0.042 0.000 0.982 306 Q CA 1.599 57.426 55.803 0.040 0.000 0.838 306 Q CB -0.363 28.378 28.738 0.005 0.000 0.899 306 Q HN 0.293 nan 8.270 nan 0.000 0.423 307 V N 0.711 120.562 119.914 -0.105 0.000 2.427 307 V HA -0.184 3.942 4.120 0.010 0.000 0.248 307 V C 2.327 178.575 176.094 0.256 0.000 1.051 307 V CA 1.962 64.221 62.300 -0.068 0.000 1.048 307 V CB -1.005 30.393 31.823 -0.709 0.000 0.666 307 V HN 0.359 nan 8.190 nan 0.000 0.456 308 T N -0.215 114.532 114.554 0.321 0.000 2.788 308 T HA -0.237 4.119 4.350 0.010 0.000 0.268 308 T C 2.053 176.939 174.700 0.310 0.000 1.044 308 T CA 1.830 64.259 62.100 0.549 0.000 1.139 308 T CB -0.252 68.999 68.868 0.637 0.000 0.867 308 T HN 0.411 nan 8.240 nan 0.000 0.454 309 R N 0.541 121.170 120.500 0.216 0.000 2.075 309 R HA 0.034 4.380 4.340 0.010 0.000 0.232 309 R C 2.379 178.721 176.300 0.070 0.000 1.126 309 R CA 1.018 57.197 56.100 0.131 0.000 0.963 309 R CB -0.404 29.960 30.300 0.108 0.000 0.858 309 R HN 0.359 nan 8.270 nan 0.000 0.435 310 L N 0.183 121.469 121.223 0.106 0.000 2.042 310 L HA -0.172 4.174 4.340 0.010 0.000 0.210 310 L C 2.311 179.163 176.870 -0.029 0.000 1.076 310 L CA 1.074 55.971 54.840 0.095 0.000 0.749 310 L CB -0.185 42.032 42.059 0.264 0.000 0.893 310 L HN 0.101 nan 8.230 nan 0.000 0.432 311 V N -1.946 117.965 119.914 -0.005 0.000 2.599 311 V HA -0.122 4.003 4.120 0.010 0.000 0.245 311 V C 1.592 177.332 176.094 -0.590 0.000 1.046 311 V CA 1.165 63.303 62.300 -0.270 0.000 1.065 311 V CB -0.360 31.213 31.823 -0.416 0.000 0.703 311 V HN 0.446 nan 8.190 nan 0.000 0.464 312 H N -0.687 118.328 119.070 -0.091 0.000 2.923 312 H HA 0.444 5.006 4.556 0.010 0.000 0.268 312 H C 1.207 176.505 175.328 -0.049 0.000 1.148 312 H CA 0.555 56.553 56.048 -0.083 0.000 1.146 312 H CB 0.585 30.317 29.762 -0.050 0.000 1.607 312 H HN 0.431 nan 8.280 nan 0.000 0.566 313 G N 1.643 110.456 108.800 0.022 0.000 2.749 313 G HA2 -0.299 3.667 3.960 0.010 0.000 0.242 313 G HA3 -0.299 3.667 3.960 0.010 0.000 0.242 313 G C 0.949 175.880 174.900 0.053 0.000 1.364 313 G CA 0.132 45.240 45.100 0.012 0.000 0.888 313 G HN 0.264 nan 8.290 nan 0.000 0.566 314 E N 0.305 120.524 120.200 0.032 0.000 2.160 314 E HA -0.110 4.246 4.350 0.010 0.000 0.195 314 E C 2.397 179.021 176.600 0.040 0.000 0.991 314 E CA 1.711 58.134 56.400 0.039 0.000 0.810 314 E CB -0.167 29.546 29.700 0.022 0.000 0.742 314 E HN 0.764 nan 8.360 nan 0.000 0.466 315 E N -0.048 120.172 120.200 0.033 0.000 2.077 315 E HA -0.115 4.241 4.350 0.010 0.000 0.193 315 E C 2.159 178.784 176.600 0.041 0.000 0.989 315 E CA 0.994 57.411 56.400 0.028 0.000 0.800 315 E CB -0.209 29.501 29.700 0.017 0.000 0.746 315 E HN 0.294 nan 8.360 nan 0.000 0.452 316 G N 1.275 110.119 108.800 0.073 0.000 2.408 316 G HA2 -0.219 3.747 3.960 0.010 0.000 0.217 316 G HA3 -0.219 3.747 3.960 0.010 0.000 0.217 316 G C 1.543 176.509 174.900 0.109 0.000 1.150 316 G CA 0.269 45.423 45.100 0.091 0.000 0.776 316 G HN 0.116 nan 8.290 nan 0.000 0.542 317 L N 0.274 121.567 121.223 0.117 0.000 2.046 317 L HA -0.020 4.326 4.340 0.010 0.000 0.208 317 L C 2.749 179.623 176.870 0.006 0.000 1.077 317 L CA 1.757 56.654 54.840 0.095 0.000 0.747 317 L CB -0.514 41.612 42.059 0.111 0.000 0.896 317 L HN 0.183 nan 8.230 nan 0.000 0.432 318 Q N -0.653 119.158 119.800 0.017 0.000 2.084 318 Q HA -0.150 4.196 4.340 0.010 0.000 0.202 318 Q C 2.188 178.190 176.000 0.003 0.000 0.978 318 Q CA 1.714 57.517 55.803 -0.000 0.000 0.844 318 Q CB -0.315 28.429 28.738 0.009 0.000 0.898 318 Q HN 0.675 nan 8.270 nan 0.000 0.426 319 A N 0.772 123.607 122.820 0.025 0.000 2.070 319 A HA -0.056 4.270 4.320 0.010 0.000 0.220 319 A C 2.136 179.789 177.584 0.114 0.000 1.159 319 A CA 1.424 53.494 52.037 0.054 0.000 0.656 319 A CB -0.410 18.617 19.000 0.045 0.000 0.800 319 A HN 0.366 nan 8.150 nan 0.000 0.453 320 A N -0.876 121.958 122.820 0.023 0.000 2.209 320 A HA 0.021 4.347 4.320 0.010 0.000 0.212 320 A C 1.436 178.909 177.584 -0.184 0.000 1.158 320 A CA 1.069 53.035 52.037 -0.118 0.000 0.742 320 A CB -0.055 18.710 19.000 -0.392 0.000 0.790 320 A HN 0.276 nan 8.150 nan 0.000 0.472 321 K N 0.216 120.587 120.400 -0.049 0.000 2.455 321 K HA 0.170 4.496 4.320 0.010 0.000 0.206 321 K C 0.215 176.868 176.600 0.088 0.000 1.027 321 K CA 0.048 56.324 56.287 -0.019 0.000 1.113 321 K CB 0.248 32.694 32.500 -0.090 0.000 0.850 321 K HN 0.802 nan 8.250 nan 0.000 0.503 322 R N 0.000 120.591 120.500 0.151 0.000 2.786 322 R HA 0.000 4.346 4.340 0.010 0.000 0.208 322 R CA 0.000 56.136 56.100 0.060 0.000 0.921 322 R CB 0.000 30.312 30.300 0.020 0.000 0.687 322 R HN 0.000 nan 8.270 nan 0.000 0.535